ChemSpider 2D Image | 5-Methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}-2,4-quinazolinediamine | C19H23N5O3

5-Methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}-2,4-quinazolinediamine

  • Molecular FormulaC19H23N5O3
  • Average mass369.418 Da
  • Monoisotopic mass369.180084 Da
  • ChemSpider ID5381

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,4-Quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-
2,4-Quinazolinediamine, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]- [ACD/Index Name]
5-methyl-6-({[3,4,5-tris(methyloxy)phenyl]amino}methyl)quinazoline-2,4-diamine
5-Methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
5-Methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}-2,4-quinazolinediamine [ACD/IUPAC Name]
5-Méthyl-6-{[(3,4,5-triméthoxyphényl)amino]méthyl}-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
5-Methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine
Trimetrexate (USAN)
(2,4-diamino-5-methyl-quinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)amine
2,4-Diamino-5-methyl-6-((3,4,5-trimethoxyanilino)methyl)quinazoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000154 [DBID]
AIDS-000154 [DBID]
C11154 [DBID]
CI 898 [DBID]
CI-898 [DBID]
HSDB 6545 [DBID]
JB 11 [DBID]
JB-11 [DBID]
NSC 249008 [DBID]
NSC249008 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Antibacterial MedChem Express HY-10373
      Anti-infection MedChem Express HY-10373
      Anti-infection; MedChem Express HY-10373
      Trimetrexate(CI-898) is a potent competitive inhibitor of bacterial, protozoan, and mammalian dihydrofolate reductase.; IC50 value:; Target: Antibiotic; Trimetrexate therapy had minimal toxicity; transient neutropenia or thrombocytopenia occurred in 12 patients and mild elevation of serum aminotransferases in 4. MedChem Express HY-10373
      Trimetrexate(CI-898) is a potent competitive inhibitor of bacterial, protozoan, and mammalian dihydrofolate reductase.;IC50 value:;Target: Antibiotic Trimetrexate therapy had minimal toxicity; transient neutropenia or thrombocytopenia occurred in 12 patients and mild elevation of serum aminotransferases in 4. We conclude that the combination of trimetrexate and leucovorin is safe and effective for the initial treatment of pneumocystis pneumonia in patients with AIDS and for the treatment of patients with intolerance or lack of response to standard therapies [1]. In noncomparative trials trimetrexate was effective in the treatment of P. carinii pneumonia (PCP) in patients with AIDS who were intolerant of or refractory to cotrimoxazole (trimethoprim/sulfamethoxazole) and pentamidine treatment. In these patients, 2- to 4-week survival rates of 48 to 69% were reported. In a comparative trial in the initial therapy of PCP, trimetrexate was less effective than cotrimoxazole in moderate MedChem Express HY-10373

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 647.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.1±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 33.43
Polar Surface Area: 118 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 283.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.24
    Log Kow (Exper. database match) =  2.55
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    MP  (exp database):  215-217 deg C
    Subcooled liquid VP: 1.19E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.36
       log Kow used: 2.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1505 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (exp database)
  Log Kaw used:  -16.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3208
   Biowin2 (Non-Linear Model)     :   0.3461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7287  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2544
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4629
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 18.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  1.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.3110 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.723 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.35E+004
      Log Koc:  4.371 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.263 (BCF = 18.34)
       log Kow used: 2.55 (expkow database)

 Volatilization from Water:
    Henry LC:  1.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.217E+014  hours   (2.591E+013 days)
    Half-Life from Model Lake : 6.783E+015  hours   (2.826E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.18e-009       0.624        1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.9e+003 hr




                    

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