ChemSpider 2D Image | 5-[(3S)-3-Methoxy-3-(3,4,5-trimethoxyphenyl)-1-propyn-1-yl]-6-methyl-2,4-pyrimidinediamine | C18H22N4O4

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

  • Molecular FormulaC18H22N4O4
  • Average mass358.392 Da
  • Monoisotopic mass358.164093 Da
  • ChemSpider ID24636356

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4-Pyrimidinediamine, 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)-1-propyn-1-yl]-6-methyl- [ACD/Index Name]
5-[(3S)-3-Methoxy-3-(3,4,5-trimethoxyphenyl)-1-propin-1-yl]-6-methyl-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-[(3S)-3-Methoxy-3-(3,4,5-trimethoxyphenyl)-1-propyn-1-yl]-6-methyl-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-[(3S)-3-Méthoxy-3-(3,4,5-triméthoxyphényl)-1-propyn-1-yl]-6-méthyl-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-[(3s)-3-Methoxy-3-(3,4,5-Trimethoxyphenyl)prop-1-Yn-1-Yl]-6-Methylpyrimidine-2,4-Diamine
5WB

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.2±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 96.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 22.46
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.30
ACD/KOC (pH 7.4): 214.49
Polar Surface Area: 115 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 279.7±5.0 cm3

Click to predict properties on the Chemicalize site


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