ChemSpider 2D Image | 3-{2-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-2-oxoethyl}-1-ethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile | C21H23N5O7S

3-{2-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-2-oxoethyl}-1-ethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

  • Molecular FormulaC21H23N5O7S
  • Average mass489.502 Da
  • Monoisotopic mass489.131805 Da
  • ChemSpider ID22099871

More details:

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

3-{2-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-2-oxoethyl}-1-ethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
3-{2-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-2-oxoethyl}-1-ethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
3-{2-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-pipérazinyl]-2-oxoéthyl}-1-éthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 3-[2-[4-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]-1-piperazinyl]-2-oxoethyl]-1-ethyl-1,2,3,4-tetrahydro-2,4-dioxo- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 693.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.3±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 117.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.34
ACD/KOC (pH 5.5): 158.82
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.34
ACD/KOC (pH 7.4): 158.82
Polar Surface Area: 149 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 84.8±5.0 dyne/cm
Molar Volume: 312.1±5.0 cm3

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