ChemSpider 2D Image | 3-[(2R)-2-Amino-2-phenylethyl]-5-(4-chloro-5-methylene-1,3-cyclopentadien-1-yl)-1-(2,6-difluorobenzyl)-6-methyl-2,4(1H,3H)-pyrimidinedione | C26H22ClF2N3O2

3-[(2R)-2-Amino-2-phenylethyl]-5-(4-chloro-5-methylene-1,3-cyclopentadien-1-yl)-1-(2,6-difluorobenzyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC26H22ClF2N3O2
  • Average mass481.922 Da
  • Monoisotopic mass481.136871 Da
  • ChemSpider ID24692640

  • 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-phenylethyl]-5-(4-chloro-5-methylene-1,3-cyclopentadien-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl- [ACD/Index Name]
3-[(2R)-2-Amino-2-phenylethyl]-5-(4-chlor-5-methylen-1,3-cyclopentadien-1-yl)-1-(2,6-difluorbenzyl)-6-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
3-[(2R)-2-Amino-2-phenylethyl]-5-(4-chloro-5-methylene-1,3-cyclopentadien-1-yl)-1-(2,6-difluorobenzyl)-6-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
3-[(2R)-2-Amino-2-phényléthyl]-5-(4-chloro-5-méthylène-1,3-cyclopentadién-1-yl)-1-(2,6-difluorobenzyl)-6-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL466531/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 595.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.8±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 7.89
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 64.44
ACD/KOC (pH 7.4): 330.31
Polar Surface Area: 67 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 346.0±5.0 cm3

Click to predict properties on the Chemicalize site


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