ChemSpider 2D Image | 3-[(2R)-2-Amino-2-phenylethyl]-1-(2,6-difluorobenzyl)-5-[4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-piperazinyl]-6-methyl-2,4(1H,3H)-pyrimidinedione | C33H35F2N5O4

3-[(2R)-2-Amino-2-phenylethyl]-1-(2,6-difluorobenzyl)-5-[4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-piperazinyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC33H35F2N5O4
  • Average mass603.659 Da
  • Monoisotopic mass603.265686 Da
  • ChemSpider ID129189265

  • defined stereocentres - 1 of 2 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-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-piperazinyl]-6-methyl- [ACD/Index Name]
3-[(2R)-2-Amino-2-phenylethyl]-1-(2,6-difluorbenzyl)-5-[4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-piperazinyl]-6-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
3-[(2R)-2-Amino-2-phenylethyl]-1-(2,6-difluorobenzyl)-5-[4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-piperazinyl]-6-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
3-[(2R)-2-Amino-2-phényléthyl]-1-(2,6-difluorobenzyl)-5-[4-(2,3-dihydro-1,4-benzodioxin-2-ylméthyl)-1-pipérazinyl]-6-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4474847/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 710.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 383.7±35.7 °C
Index of Refraction: 1.622
Molar Refractivity: 160.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.68
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 26.00
ACD/KOC (pH 7.4): 171.47
Polar Surface Area: 92 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 454.5±3.0 cm3

Click to predict properties on the Chemicalize site


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