ChemSpider 2D Image | 5-{3-[3-(1,3-Benzodioxol-5-yl)-5-methoxyphenyl]-1-propyn-1-yl}-6-ethyl-2,4-pyrimidinediamine | C23H22N4O3

5-{3-[3-(1,3-Benzodioxol-5-yl)-5-methoxyphenyl]-1-propyn-1-yl}-6-ethyl-2,4-pyrimidinediamine

  • Molecular FormulaC23H22N4O3
  • Average mass402.446 Da
  • Monoisotopic mass402.169189 Da
  • ChemSpider ID35033536

More details:

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

2,4-Pyrimidinediamine, 5-[3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]-1-propyn-1-yl]-6-ethyl- [ACD/Index Name]
5-{3-[3-(1,3-Benzodioxol-5-yl)-5-methoxyphenyl]-1-propin-1-yl}-6-ethyl-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-{3-[3-(1,3-Benzodioxol-5-yl)-5-methoxyphenyl]-1-propyn-1-yl}-6-ethyl-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-{3-[3-(1,3-Benzodioxol-5-yl)-5-méthoxyphényl]-1-propyn-1-yl}-6-éthyl-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-{3-[3-(1,3-Benzodioxol-5-Yl)-5-Methoxyphenyl]prop-1-Yn-1-Yl}-6-Ethylpyrimidine-2,4-Diamine
14Q

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.9±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 18.88
ACD/KOC (pH 5.5): 128.28
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 259.65
ACD/KOC (pH 7.4): 1764.69
Polar Surface Area: 106 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 296.3±5.0 cm3

Click to predict properties on the Chemicalize site


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