ChemSpider 2D Image | 2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide | C21H21ClN4OS2

2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

  • Molecular FormulaC21H21ClN4OS2
  • Average mass445.001 Da
  • Monoisotopic mass444.084534 Da
  • ChemSpider ID29118952

More details:

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

2-({6-[(2-Chlorbenzyl)amino]-4-pyrimidinyl}sulfanyl)-N-[4-(methylsulfanyl)benzyl]acetamid [German] [ACD/IUPAC Name]
2-({6-[(2-Chlorobenzyl)amino]-4-pyrimidinyl}sulfanyl)-N-[4-(methylsulfanyl)benzyl]acetamide [ACD/IUPAC Name]
2-({6-[(2-Chlorobenzyl)amino]-4-pyrimidinyl}sulfanyl)-N-[4-(méthylsulfanyl)benzyl]acétamide [French] [ACD/IUPAC Name]
2-[(6-{[(2-CHLOROPHENYL)METHYL]AMINO}PYRIMIDIN-4-YL)SULFANYL]-N-{[4-(METHYLSULFANYL)PHENYL]METHYL}ACETAMIDE
Acetamide, 2-[[6-[[(2-chlorophenyl)methyl]amino]-4-pyrimidinyl]thio]-N-[[4-(methylthio)phenyl]methyl]- [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: 695.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 374.3±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2172.59
ACD/KOC (pH 5.5): 8494.33
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2191.37
ACD/KOC (pH 7.4): 8567.74
Polar Surface Area: 118 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 327.0±5.0 cm3

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