ChemSpider 2D Image | 2-{[4-(2-Chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide | C19H18ClN5O3S

2-{[4-(2-Chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide

  • Molecular FormulaC19H18ClN5O3S
  • Average mass431.896 Da
  • Monoisotopic mass431.081879 Da
  • ChemSpider ID28664611

More details:






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

2-{[4-(2-Chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide [ACD/IUPAC Name]
0TM
2-{[4-(2-Chlor-4,5-dimethoxyphenyl)-5-cyan-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-{[4-(2-Chloro-4,5-diméthoxyphényl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]thio]-N,N-dimethyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±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: 358.7±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.82
ACD/KOC (pH 5.5): 938.74
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 93.77
ACD/KOC (pH 7.4): 881.82
Polar Surface Area: 129 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 295.6±5.0 cm3

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