ChemSpider 2D Image | (4S)-4-(4-cyano-2-methanesulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile | C22H17F3N4O3S

(4S)-4-(4-cyano-2-methanesulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

  • Molecular FormulaC22H17F3N4O3S
  • Average mass474.456 Da
  • Monoisotopic mass474.097351 Da
  • ChemSpider ID57611221

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-(4-cyano-2-methanesulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
(4S)-4-(4-cyano-2-methanesulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
(4S)-4-[4-Cyan-2-(methylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluormethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
(4S)-4-[4-Cyano-2-(methylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
(4S)-4-[4-Cyano-2-(méthylsulfonyl)phényl]-3,6-diméthyl-2-oxo-1-[3-(trifluorométhyl)phényl]-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
1161921-82-9 [RN]
5-Pyrimidinecarbonitrile, 4-[4-cyano-2-(methylsulfonyl)phenyl]-1,2,3,4-tetrahydro-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-, (4S)- [ACD/Index Name]
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile, 4-(4-cyano-2-(methylsulfonyl)phenyl)-1,2,3,4-tetrahydro-3,6-dimethyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-, (4S)-
BAY 85-8501
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 626.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 332.8±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 112.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.39
    ACD/KOC (pH 5.5): 789.83
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.39
    ACD/KOC (pH 7.4): 789.83
    Polar Surface Area: 114 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 64.4±5.0 dyne/cm
    Molar Volume: 318.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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