ChemSpider 2D Image | 2-{(1S)-1-[(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)amino]-2-phenylethyl}-4-oxo-1,4-dihydro-5-pyrimidinecarbonitrile | C24H22ClN5O

2-{(1S)-1-[(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)amino]-2-phenylethyl}-4-oxo-1,4-dihydro-5-pyrimidinecarbonitrile

  • Molecular FormulaC24H22ClN5O
  • Average mass431.917 Da
  • Monoisotopic mass431.151276 Da
  • ChemSpider ID29404727
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-{(1S)-1-[(6-Chlor-3,3-dimethyl-3,4-dihydro-1-isochinolinyl)amino]-2-phenylethyl}-4-oxo-1,4-dihydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
2-{(1S)-1-[(6-Chloro-3,3-diméthyl-3,4-dihydro-1-isoquinoléinyl)amino]-2-phényléthyl}-4-oxo-1,4-dihydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
2-{(1S)-1-[(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)amino]-2-phenylethyl}-4-oxo-1,4-dihydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
2-{(1s)-1-[(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)amino]-2-Phenylethyl}-4-Oxo-1,4-Dihydropyrimidine-5-Carbonitrile
5-Pyrimidinecarbonitrile, 2-[(1S)-1-[(6-chloro-3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)amino]-2-phenylethyl]-1,6-dihydro-6-oxo- [ACD/Index Name]
10.1016/j.bmcl.2013.01.103
1BB

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 23.29
ACD/KOC (pH 5.5): 141.17
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 33.67
ACD/KOC (pH 7.4): 204.06
Polar Surface Area: 90 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 330.4±7.0 cm3

Click to predict properties on the Chemicalize site






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