ChemSpider 2D Image | 3,6-Dimethyl-5-[4-(2-methyl-2-propanyl)benzyl]-2-({5-[4-(4-nitrophenyl)-1-piperazinyl]-5-oxopentyl}sulfanyl)-4(3H)-pyrimidinone | C32H41N5O4S

3,6-Dimethyl-5-[4-(2-methyl-2-propanyl)benzyl]-2-({5-[4-(4-nitrophenyl)-1-piperazinyl]-5-oxopentyl}sulfanyl)-4(3H)-pyrimidinone

  • Molecular FormulaC32H41N5O4S
  • Average mass591.764 Da
  • Monoisotopic mass591.287903 Da
  • ChemSpider ID3532196

More details:

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

3,6-Dimethyl-5-[4-(2-methyl-2-propanyl)benzyl]-2-({5-[4-(4-nitrophenyl)-1-piperazinyl]-5-oxopentyl}sulfanyl)-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
3,6-Dimethyl-5-[4-(2-methyl-2-propanyl)benzyl]-2-({5-[4-(4-nitrophenyl)-1-piperazinyl]-5-oxopentyl}sulfanyl)-4(3H)-pyrimidinone [ACD/IUPAC Name]
3,6-Diméthyl-5-[4-(2-méthyl-2-propanyl)benzyl]-2-({5-[4-(4-nitrophényl)-1-pipérazinyl]-5-oxopentyl}sulfanyl)-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 5-[[4-(1,1-dimethylethyl)phenyl]methyl]-3,6-dimethyl-2-[[5-[4-(4-nitrophenyl)-1-piperazinyl]-5-oxopentyl]thio]- [ACD/Index 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: 762.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 414.7±35.7 °C
Index of Refraction: 1.616
Molar Refractivity: 169.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14469.67
ACD/KOC (pH 5.5): 33084.77
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14471.54
ACD/KOC (pH 7.4): 33089.05
Polar Surface Area: 127 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 485.3±7.0 cm3

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