ChemSpider 2D Image | 2-({6-[(3S)-3-Amino-1-piperidinyl]-3-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}methyl)-4-fluorobenzonitrile | C18H20FN5O2

2-({6-[(3S)-3-Amino-1-piperidinyl]-3-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}methyl)-4-fluorobenzonitrile

  • Molecular FormulaC18H20FN5O2
  • Average mass357.382 Da
  • Monoisotopic mass357.160095 Da
  • ChemSpider ID67866084

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-({6-[(3S)-3-Amino-1-piperidinyl]-3-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}methyl)-4-fluorbenzonitril [German] [ACD/IUPAC Name]
2-({6-[(3S)-3-Amino-1-piperidinyl]-3-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}methyl)-4-fluorobenzonitrile [ACD/IUPAC Name]
2-({6-[(3S)-3-Amino-1-pipéridinyl]-3-méthyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}méthyl)-4-fluorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[[6-[(3S)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-4-fluoro- [ACD/Index Name]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 519.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.7±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 93.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -2.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 257.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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