ChemSpider 2D Image | Benzyl [1,7-dimethyl-2,4-dioxo-9-(4-phenoxyphenyl)-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate | C31H29N5O5

Benzyl [1,7-dimethyl-2,4-dioxo-9-(4-phenoxyphenyl)-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate

  • Molecular FormulaC31H29N5O5
  • Average mass551.593 Da
  • Monoisotopic mass551.216858 Da
  • ChemSpider ID23857162

More details:

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

[1,7-Diméthyl-2,4-dioxo-9-(4-phénoxyphényl)-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acétate de benzyle [French] [ACD/IUPAC Name]
Benzyl [1,7-dimethyl-2,4-dioxo-9-(4-phenoxyphenyl)-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate [ACD/IUPAC Name]
Benzyl-[1,7-dimethyl-2,4-dioxo-9-(4-phenoxyphenyl)-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetat [German] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-3(2H)-acetic acid, 1,4,6,7,8,9-hexahydro-1,7-dimethyl-2,4-dioxo-9-(4-phenoxyphenyl)-, phenylmethyl ester [ACD/Index Name]
1321879-74-6 [RN]
benzyl 2-[1,7-dimethyl-2,4-dioxo-9-(4-phenoxyphenyl)-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl]acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 743.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 403.3±35.7 °C
Index of Refraction: 1.673
Molar Refractivity: 154.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4710.36
ACD/KOC (pH 5.5): 14607.60
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4949.25
ACD/KOC (pH 7.4): 15348.44
Polar Surface Area: 97 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 410.6±7.0 cm3

Click to predict properties on the Chemicalize site


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