ChemSpider 2D Image | 4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-[4-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-1-piperazinyl]-2-(4-ethoxyphenyl)pyrimidine | C32H39N9O3

4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-[4-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-1-piperazinyl]-2-(4-ethoxyphenyl)pyrimidine

  • Molecular FormulaC32H39N9O3
  • Average mass597.711 Da
  • Monoisotopic mass597.317566 Da
  • ChemSpider ID121981523

More details:

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

4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-[4-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-1-piperazinyl]-2-(4-ethoxyphenyl)pyrimidin [German] [ACD/IUPAC Name]
4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-[4-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-1-piperazinyl]-2-(4-ethoxyphenyl)pyrimidine [ACD/IUPAC Name]
4-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-6-[4-(4,5-diméthyl-4H-1,2,4-triazol-3-yl)-1-pipérazinyl]-2-(4-éthoxyphényl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-[4-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-1-piperazinyl]-2-(4-ethoxyphenyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 739.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 400.9±35.7 °C
Index of Refraction: 1.695
Molar Refractivity: 167.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.23
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.94
Polar Surface Area: 97 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 436.7±7.0 cm3

Click to predict properties on the Chemicalize site


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