ChemSpider 2D Image | Methyl (4S)-3-({2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl}carbamoyl)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C30H33F2N5O5

Methyl (4S)-3-({2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl}carbamoyl)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC30H33F2N5O5
  • Average mass581.610 Da
  • Monoisotopic mass581.244995 Da
  • ChemSpider ID8005504

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(4S)-3-({2-[(4-Cyano-4-phénylcyclohexyl)amino]éthyl}carbamoyl)-4-(3,4-difluorophényl)-6-(méthoxyméthyl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1-[[[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]amino]carbonyl]-6-(3,4-difluorophenyl)-1,2,3,6-tetrahydro-4-(methoxymethyl)-2-oxo-, methyl ester, (6S)- [ACD/Index Name]
Methyl (4S)-3-({2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl}carbamoyl)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-(4S)-3-({2-[(4-cyan-4-phenylcyclohexyl)amino]ethyl}carbamoyl)-4-(3,4-difluorphenyl)-6-(methoxymethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.46
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 29.47
ACD/KOC (pH 7.4): 200.80
Polar Surface Area: 133 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 433.3±5.0 cm3

Click to predict properties on the Chemicalize site


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