ChemSpider 2D Image | 3-[(2S)-2-Amino-4-phenylbutyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione | C29H28F3N3O3

3-[(2S)-2-Amino-4-phenylbutyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC29H28F3N3O3
  • Average mass523.546 Da
  • Monoisotopic mass523.208252 Da
  • ChemSpider ID9664146

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4(1H,3H)-Pyrimidinedione, 3-[(2S)-2-amino-4-phenylbutyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl- [ACD/Index Name]
3-[(2S)-2-Amino-4-phenylbutyl]-1-(2,6-difluorbenzyl)-5-(2-fluor-3-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
3-[(2S)-2-Amino-4-phenylbutyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
3-[(2S)-2-Amino-4-phénylbutyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-méthoxyphényl)-6-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
3-[(2S)-2-amino-4-phenylbutyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4(1H,3H)-dione
3-((S)-2-Amino-4-phenyl-butyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CHEMBL116576

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.7±65.0 °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: 348.6±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 137.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 8.76
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 24.34
ACD/KOC (pH 7.4): 90.56
Polar Surface Area: 76 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 405.3±3.0 cm3

Click to predict properties on the Chemicalize site


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