ChemSpider 2D Image | (2-Amino-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-3-thienyl)(4-chlorophenyl)methanone | C20H20ClN5OS

(2-Amino-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-3-thienyl)(4-chlorophenyl)methanone

  • Molecular FormulaC20H20ClN5OS
  • Average mass413.924 Da
  • Monoisotopic mass413.107697 Da
  • ChemSpider ID23343388

More details:

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

(2-Amino-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-3-thienyl)(4-chlorophenyl)methanone [ACD/IUPAC Name]
(2-Amino-4-{[4-(2-pyrimidinyl)-1-pipérazinyl]méthyl}-3-thiényl)(4-chlorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-3-thienyl)(4-chlorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [2-amino-4-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3-thienyl](4-chlorophenyl)- [ACD/Index Name]
(2-amino-4-((4-(pyrimidin-2-yl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
(2-amino-4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)(4-chlorophenyl)methanone
CHEMBL494108
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494108/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 669.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 358.8±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 85.18
ACD/KOC (pH 5.5): 672.84
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.94
ACD/KOC (pH 7.4): 1437.19
Polar Surface Area: 104 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 299.3±3.0 cm3

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