ChemSpider 2D Image | 6-Ethyl-5-[3-(3,4,5-trimethoxyphenyl)-1-propyn-1-yl]-2,4-pyrimidinediamine | C18H22N4O3

6-Ethyl-5-[3-(3,4,5-trimethoxyphenyl)-1-propyn-1-yl]-2,4-pyrimidinediamine

  • Molecular FormulaC18H22N4O3
  • Average mass342.392 Da
  • Monoisotopic mass342.169189 Da
  • ChemSpider ID24702614

More details:

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

2,4-Pyrimidinediamine, 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)-1-propyn-1-yl]- [ACD/Index Name]
6-Ethyl-5-[3-(3,4,5-trimethoxyphenyl)-1-propin-1-yl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-Ethyl-5-[3-(3,4,5-trimethoxyphenyl)-1-propyn-1-yl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-Éthyl-5-[3-(3,4,5-triméthoxyphényl)-1-propyn-1-yl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-Ethyl-5-[3-(3,4,5-Trimethoxyphenyl)prop-1-Yn-1-Yl]pyrimidine-2,4-Diamine
EKB
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485959/
Propargyl inhibitor, 20

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.6±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 26.15
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 25.53
ACD/KOC (pH 7.4): 336.89
Polar Surface Area: 106 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 273.0±5.0 cm3

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