ChemSpider 2D Image | N~4~-{[4-(Aminomethyl)cyclohexyl]methyl}-N~2~-[2-(methylsulfanyl)benzyl]-5-nitro-2,4-pyrimidinediamine | C20H28N6O2S

N4-{[4-(Aminomethyl)cyclohexyl]methyl}-N2-[2-(methylsulfanyl)benzyl]-5-nitro-2,4-pyrimidinediamine

  • Molecular FormulaC20H28N6O2S
  • Average mass416.540 Da
  • Monoisotopic mass416.199432 Da
  • ChemSpider ID23304735

More details:

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

2,4-Pyrimidinediamine, N4-[[4-(aminomethyl)cyclohexyl]methyl]-N2-[[2-(methylthio)phenyl]methyl]-5-nitro- [ACD/Index Name]
N4-{[4-(Aminomethyl)cyclohexyl]methyl}-N2-[2-(methylsulfanyl)benzyl]-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N4-{[4-(Aminomethyl)cyclohexyl]methyl}-N2-[2-(methylsulfanyl)benzyl]-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
N4-{[4-(Aminométhyl)cyclohexyl]méthyl}-N2-[2-(méthylsulfanyl)benzyl]-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
N4-{[4-(aminomethyl)cyclohexyl]methyl}-N2-[2-(methylsulfanyl)benzyl]-5-nitropyrimidine-2,4-diamine
CHEMBL392642
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL392642/
Kinome_3541
N2-(2-(methylthio)benzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.5±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.48
Polar Surface Area: 147 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 324.5±5.0 cm3

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