ChemSpider 2D Image | 4-[2-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)-6-chloro-4-pyrimidinyl]-N-ethyl-2-methyl-1-piperazinecarboxamide | C22H27ClN6O4S

4-[2-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)-6-chloro-4-pyrimidinyl]-N-ethyl-2-methyl-1-piperazinecarboxamide

  • Molecular FormulaC22H27ClN6O4S
  • Average mass507.006 Da
  • Monoisotopic mass506.150299 Da
  • ChemSpider ID29221419

More details:

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

1-Piperazinecarboxamide, 4-[2-[[2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]thio]-6-chloro-4-pyrimidinyl]-N-ethyl-2-methyl- [ACD/Index Name]
4-[2-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)-6-chlor-4-pyrimidinyl]-N-ethyl-2-methyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-[2-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)-6-chloro-4-pyrimidinyl]-N-ethyl-2-methyl-1-piperazinecarboxamide [ACD/IUPAC Name]
4-[2-({2-[(1,3-Benzodioxol-5-ylméthyl)amino]-2-oxoéthyl}sulfanyl)-6-chloro-4-pyrimidinyl]-N-éthyl-2-méthyl-1-pipérazinecarboxamide [French] [ACD/IUPAC 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: 802.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 438.9±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.73
ACD/KOC (pH 5.5): 528.55
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.74
ACD/KOC (pH 7.4): 528.65
Polar Surface Area: 134 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 351.4±5.0 cm3

Click to predict properties on the Chemicalize site


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