ChemSpider 2D Image | 5-[(3R)-3-(5-Methoxy-3-biphenylyl)-1-butyn-1-yl]-6-methyl-2,4-pyrimidinediamine | C22H22N4O

5-[(3R)-3-(5-Methoxy-3-biphenylyl)-1-butyn-1-yl]-6-methyl-2,4-pyrimidinediamine

  • Molecular FormulaC22H22N4O
  • Average mass358.436 Da
  • Monoisotopic mass358.179352 Da
  • ChemSpider ID24691032

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4-Pyrimidinediamine, 5-[(3R)-3-(5-methoxy[1,1'-biphenyl]-3-yl)-1-butyn-1-yl]-6-methyl- [ACD/Index Name]
5-[(3R)-3-(5-Methoxy-3-biphenylyl)-1-butin-1-yl]-6-methyl-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-[(3R)-3-(5-Methoxy-3-biphenylyl)-1-butyn-1-yl]-6-methyl-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-[(3R)-3-(5-Méthoxy-3-biphénylyl)-1-butyn-1-yl]-6-méthyl-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
53R
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL459177/
propargyl-based inhibitor, R-10a

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.7±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 35.49
ACD/KOC (pH 5.5): 205.54
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 461.50
ACD/KOC (pH 7.4): 2673.22
Polar Surface Area: 87 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 288.5±5.0 cm3

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