ChemSpider 2D Image | (4-{[5-Amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino}-2-chloro-5-methylphenyl)(4-chlorophenyl)acetonitrile | C31H30Cl2N6

(4-{[5-Amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino}-2-chloro-5-methylphenyl)(4-chlorophenyl)acetonitrile

  • Molecular FormulaC31H30Cl2N6
  • Average mass557.516 Da
  • Monoisotopic mass556.190918 Da
  • ChemSpider ID12071649

More details:

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

(4-{[5-Amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino}-2-chloro-5-methylphenyl)(4-chlorophenyl)acetonitrile
benzeneacetonitrile, 4-[[5-amino-6-[4-(phenylmethyl)-1-piperidinyl]-4-pyrimidinyl]amino]-2-chloro-α-(4-chlorophenyl)-5-methyl-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 706.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 380.8±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 158.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.56
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 8585.14
ACD/KOC (pH 5.5): 7002.06
ACD/LogD (pH 7.4): 7.55
ACD/BCF (pH 7.4): 275372.09
ACD/KOC (pH 7.4): 224594.17
Polar Surface Area: 91 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 425.0±3.0 cm3

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