ChemSpider 2D Image | Ethyl 6-{[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl}-1-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C29H37N5O5

Ethyl 6-{[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl}-1-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC29H37N5O5
  • Average mass535.635 Da
  • Monoisotopic mass535.279480 Da
  • ChemSpider ID22640561

More details:

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

5-Pyrimidinecarboxylic acid, 6-[[4-[(ethylamino)carbonyl]hexahydro-1H-1,4-diazepin-1-yl]methyl]-1,2,3,4-tetrahydro-1-methyl-2-oxo-4-(3-phenoxyphenyl)-, ethyl ester [ACD/Index Name]
6-{[4-(Éthylcarbamoyl)-1,4-diazépan-1-yl]méthyl}-1-méthyl-2-oxo-4-(3-phénoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-{[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl}-1-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-6-{[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl}-1-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [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: 754.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 409.8±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 146.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.51
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 20.92
ACD/KOC (pH 7.4): 171.09
Polar Surface Area: 103 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 444.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement