ChemSpider 2D Image | (4-{[5-Amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)pyrimidin-4-yl]amino}-2-chloro-5-methylphenyl)(4-chlorophenyl)acetonitrile | C29H32Cl2N6

(4-{[5-Amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)pyrimidin-4-yl]amino}-2-chloro-5-methylphenyl)(4-chlorophenyl)acetonitrile

  • Molecular FormulaC29H32Cl2N6
  • Average mass535.511 Da
  • Monoisotopic mass534.206543 Da
  • ChemSpider ID12071657

More details:

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

(4-{[5-Amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)pyrimidin-4-yl]amino}-2-chloro-5-methylphenyl)(4-chlorophenyl)acetonitrile
benzeneacetonitrile, 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-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: 653.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.7±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 150.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 7166.67
ACD/KOC (pH 5.5): 6396.30
ACD/LogD (pH 7.4): 7.41
ACD/BCF (pH 7.4): 217315.16
ACD/KOC (pH 7.4): 193955.28
Polar Surface Area: 91 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 416.3±3.0 cm3

Click to predict properties on the Chemicalize site


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