ChemSpider 2D Image | 3,4-Dimethyl-5-(2-{[4-(1-piperazinyl)phenyl]amino}-4-pyrimidinyl)-1,3-thiazol-2(3H)-one | C19H22N6OS

3,4-Dimethyl-5-(2-{[4-(1-piperazinyl)phenyl]amino}-4-pyrimidinyl)-1,3-thiazol-2(3H)-one

  • Molecular FormulaC19H22N6OS
  • Average mass382.483 Da
  • Monoisotopic mass382.157593 Da
  • ChemSpider ID9432579

More details:

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

2(3H)-Thiazolone, 3,4-dimethyl-5-[2-[[4-(1-piperazinyl)phenyl]amino]-4-pyrimidinyl]- [ACD/Index Name]
3,4-Dimethyl-5-(2-{[4-(1-piperazinyl)phenyl]amino}-4-pyrimidinyl)-1,3-thiazol-2(3H)-on [German] [ACD/IUPAC Name]
3,4-Dimethyl-5-(2-{[4-(1-piperazinyl)phenyl]amino}-4-pyrimidinyl)-1,3-thiazol-2(3H)-one [ACD/IUPAC Name]
3,4-Diméthyl-5-(2-{[4-(1-pipérazinyl)phényl]amino}-4-pyrimidinyl)-1,3-thiazol-2(3H)-one [French] [ACD/IUPAC Name]
2(3H)-Thiazolone, 3,4-diMethyl-5-[2-[[4-(1-piperazinyl)phenyl]aMino]-4-pyriMidinyl]-;CDK9 inhibitor
2(3H)-Thiazolone,3,4-dimethyl-5-[2-[[4-(1-piperazinyl)phenyl]amino]-4-pyrimidinyl]-
3,4-Dimethyl-5-(2-{[(1z)-4-Piperazin-1-Ylcyclohexa-2,4-Dien-1-Ylidene]amino}pyrimidin-4-Yl)-1,3-Thiazol-2(3h)-One
851439-14-0 [RN]
CDK Inhibitor, 14
Y8L

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 639.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.4±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.33
Polar Surface Area: 99 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 290.0±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.29E-010 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):  529
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3598
   Biowin2 (Non-Linear Model)     :   0.0117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9419  (months      )
   Biowin4 (Primary Survey Model) :   3.1364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5494
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5511
 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):  5.72E-008 Pa (4.29E-010 mm Hg)
  Log Koa (Koawin est  ): 15.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.4 
       Octanol/air (Koa) model:  2.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.3297 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.038 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.214E+004
      Log Koc:  4.084 

 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 = 0.994 (BCF = 9.859)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.848E+012  hours   (1.187E+011 days)
    Half-Life from Model Lake : 3.107E+013  hours   (1.295E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       8.93e-006       0.502        1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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