ChemSpider 2D Image | 3-[(2R)-2-Amino-2-(4-fluorophenyl)ethyl]-1-(2,6-difluorobenzyl)-6-methyl-5-[4-(3-nitrobenzyl)-1-piperazinyl]-2,4(1H,3H)-pyrimidinedione | C31H31F3N6O4

3-[(2R)-2-Amino-2-(4-fluorophenyl)ethyl]-1-(2,6-difluorobenzyl)-6-methyl-5-[4-(3-nitrobenzyl)-1-piperazinyl]-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC31H31F3N6O4
  • Average mass608.611 Da
  • Monoisotopic mass608.235901 Da
  • ChemSpider ID90633803

  • 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-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
3-[(2R)-2-Amino-2-(4-fluorophenyl)ethyl]-1-(2,6-difluorobenzyl)-6-methyl-5-[4-(3-nitrobenzyl)-1-piperazinyl]-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
3-[(2R)-2-Amino-2-(4-fluorophényl)éthyl]-1-(2,6-difluorobenzyl)-6-méthyl-5-[4-(3-nitrobenzyl)-1-pipérazinyl]-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
3-[(2R)-2-Amino-2-(4-fluorphenyl)ethyl]-1-(2,6-difluorbenzyl)-6-methyl-5-[4-(3-nitrobenzyl)-1-piperazinyl]-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 714.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.2±35.7 °C
Index of Refraction: 1.633
Molar Refractivity: 156.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.24
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 30.69
ACD/KOC (pH 7.4): 200.03
Polar Surface Area: 119 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 436.8±3.0 cm3

Click to predict properties on the Chemicalize site


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