ChemSpider 2D Image | Ethyl 6-{[4-(isopropylcarbamoyl)-1,4-diazepan-1-yl]methyl}-1-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C30H39N5O5

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

  • Molecular FormulaC30H39N5O5
  • Average mass549.661 Da
  • Monoisotopic mass549.295105 Da
  • ChemSpider ID22640562

More details:

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

5-Pyrimidinecarboxylic acid, 6-[[hexahydro-4-[[(1-methylethyl)amino]carbonyl]-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-(Isopropylcarbamoyl)-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-(isopropylcarbamoyl)-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-(isopropylcarbamoyl)-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: 755.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 410.7±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 151.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.47
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 48.31
ACD/KOC (pH 7.4): 321.67
Polar Surface Area: 103 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 461.6±3.0 cm3

Click to predict properties on the Chemicalize site


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