ChemSpider 2D Image | 2,4-Diamino-6-pyrimidinone | C4H6N4O

2,4-Diamino-6-pyrimidinone

  • Molecular FormulaC4H6N4O
  • Average mass126.117 Da
  • Monoisotopic mass126.054161 Da
  • ChemSpider ID2840

More details:



Featured data source



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

2,4-Diamino-6-pyrimidinone
2,4-Diamino-6-hydroxypyrimidine
2,6-Diamino-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2,6-Diamino-4(1H)-pyrimidinone [ACD/IUPAC Name]
2,6-Diamino-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2,6-Diamino-4-pyrimidinone
2,6-Diaminopyrimidin-4(1H)-one
2,6-diaminopyrimidin-4(3H)-one
2,6-diaminopyrimidin-4-ol
2,6-Diaminopyrimidin-4-one
More...

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

EDH7CNS75I [DBID]
MFCD00006098 [DBID]
33050_FLUKA [DBID]
AB-323/25048074 [DBID]
AI3-52085 [DBID]
AIDS020814 [DBID]
AIDS-020814 [DBID]
BR-26131 [DBID]
CCRIS 4693 [DBID]
D19206_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07106]
    • Safety:

      20/21/22 Novochemy [NC-07106]
      20/21/36/37/39 Novochemy [NC-07106]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21240, A11724
      GHS07 Biosynth Q-200181
      GHS07; GHS09 Novochemy [NC-07106]
      H304; H332 Novochemy [NC-07106]
      H315; H319; H335 Biosynth Q-200181
      IRRITANT Matrix Scientific 072892
      Irritant SynQuest 4H48-1-M4, 63349, 4H56-1-VE, 69244
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200181
      P332+P313; P305+P351+P338 Novochemy [NC-07106]
      R22 Novochemy [NC-07106]
      Warning Biosynth Q-200181
      Warning Novochemy [NC-07106]
    • Bio Activity:

      Cell Biology Tocris Bioscience 476
      GTP cyclohydrolase I (GCH1) inhibitor. Prevents the de novo synthesis of tetrahydrobiopterin (BH4) and thus suppresses the activity of NO synthase. Exhibits more potent inhibition of GCH1 in the prese nce of GFRP (GTP cyclohydrolase feedback-regulatory protein). Tocris Bioscience 0476
      GTP cyclohydrolase I (GCH1) inhibitor. Prevents the de novo synthesis of tetrahydrobiopterin (BH4) and thus suppresses the activity of NO synthase. Exhibits more potent inhibition of GCH1 in the presence of GFRP (GTP cyclohydrolase feedback-regulatory protein). Tocris Bioscience 476
      Inhibits tetrahydrobiopterin synthesis and thus NOS activity Tocris Bioscience 0476, 476
      Nitric Oxide Signaling Tocris Bioscience 476
      Other Nitric Oxide Tocris Bioscience 476
      Signal Transduction Tocris Bioscience 476
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 524.0±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 270.7±30.9 °C
Index of Refraction: 1.770
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 122.2±3.0 dyne/cm
Molar Volume: 78.9±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) =  -2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-005 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):  1e+006
       log Kow used: -2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.741E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.63  (KowWin est)
  Log Kaw used:  -12.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8413
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3764
   Biowin6 (MITI Non-Linear Model):   0.2024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9399
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 10.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.0034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9494 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.9
      Log Koc:  2.350 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+011  hours   (6.618E+009 days)
    Half-Life from Model Lake : 1.733E+012  hours   (7.219E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.04e-007       2.18         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site