ChemSpider 2D Image | 7-Benzyl-3-[2-(1-cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)-8-methyl-1,2,3,4-tetrahydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one | C28H31FN4O

7-Benzyl-3-[2-(1-cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)-8-methyl-1,2,3,4-tetrahydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one

  • Molecular FormulaC28H31FN4O
  • Average mass458.570 Da
  • Monoisotopic mass458.248199 Da
  • ChemSpider ID28617309

More details:

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

6H-Pyrimido[1,2-a]-1,3,5-triazin-6-one, 3-[2-(1-cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)-1,2,3,4-tetrahydro-8-methyl-7-(phenylmethyl)- [ACD/Index Name]
7-Benzyl-3-[2-(1-cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)-8-methyl-1,2,3,4-tetrahydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [ACD/IUPAC Name]
7-Benzyl-3-[2-(1-cyclohexén-1-yl)éthyl]-1-(4-fluorophényl)-8-méthyl-1,2,3,4-tétrahydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [French] [ACD/IUPAC Name]
7-Benzyl-3-[2-(1-cyclohexen-1-yl)ethyl]-1-(4-fluorphenyl)-8-methyl-1,2,3,4-tetrahydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-on [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.4±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2594.24
ACD/KOC (pH 5.5): 9643.24
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2617.60
ACD/KOC (pH 7.4): 9730.09
Polar Surface Area: 39 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 376.7±7.0 cm3

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