ChemSpider 2D Image | 5-Chloro-N~2~-(6-ethoxy-2-ethyl-4,4-dimethyl-1,2,3,4-tetrahydro-7-isoquinolinyl)-N~4~-[2-(isopropylsulfonyl)phenyl]-2,4-pyrimidinediamine | C28H36ClN5O3S

5-Chloro-N2-(6-ethoxy-2-ethyl-4,4-dimethyl-1,2,3,4-tetrahydro-7-isoquinolinyl)-N4-[2-(isopropylsulfonyl)phenyl]-2,4-pyrimidinediamine

  • Molecular FormulaC28H36ClN5O3S
  • Average mass558.135 Da
  • Monoisotopic mass557.222717 Da
  • ChemSpider ID128950444

More details:

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

2,4-Pyrimidinediamine, 5-chloro-N2-(6-ethoxy-2-ethyl-1,2,3,4-tetrahydro-4,4-dimethyl-7-isoquinolinyl)-N4-[2-[(1-methylethyl)sulfonyl]phenyl]- [ACD/Index Name]
5-Chlor-N2-(6-ethoxy-2-ethyl-4,4-dimethyl-1,2,3,4-tetrahydro-7-isochinolinyl)-N4-[2-(isopropylsulfonyl)phenyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Chloro-N2-(6-éthoxy-2-éthyl-4,4-diméthyl-1,2,3,4-tétrahydro-7-isoquinoléinyl)-N4-[2-(isopropylsulfonyl)phényl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-Chloro-N2-(6-ethoxy-2-ethyl-4,4-dimethyl-1,2,3,4-tetrahydro-7-isoquinolinyl)-N4-[2-(isopropylsulfonyl)phenyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 691.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 372.0±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 151.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 14.54
ACD/KOC (pH 5.5): 39.69
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 629.03
ACD/KOC (pH 7.4): 1717.56
Polar Surface Area: 105 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 449.5±3.0 cm3

Click to predict properties on the Chemicalize site


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