ChemSpider 2D Image | 6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(4-hydroxybutyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one | C25H27F2N5O3

6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(4-hydroxybutyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC25H27F2N5O3
  • Average mass483.510 Da
  • Monoisotopic mass483.208191 Da
  • ChemSpider ID23301002

More details:

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

2H-1,4-Benzoxazin-3(4H)-one, 6-(2,4-diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(4-hydroxybutyl)-2-methyl- [ACD/Index Name]
6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(4-hydroxybutyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-(2,4-Diamino-6-éthyl-5-pyrimidinyl)-2-(3,5-difluorophényl)-4-(4-hydroxybutyl)-2-méthyl-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorphenyl)-4-(4-hydroxybutyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(4-hydroxybutyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
1,4-benzoxazin-3-one, 37
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(4-hydroxybutyl)-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL429459/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 787.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 430.1±35.7 °C
Index of Refraction: 1.617
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 15.71
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 53.87
ACD/KOC (pH 7.4): 499.49
Polar Surface Area: 128 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 363.1±3.0 cm3

Click to predict properties on the Chemicalize site


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