ChemSpider 2D Image | tert-Butyl ((1r,4r)-4-((2-(methylthio)pyrimidin-4-yl)amino)cyclohexyl)carbamate | C16H26N4O2S

tert-Butyl ((1r,4r)-4-((2-(methylthio)pyrimidin-4-yl)amino)cyclohexyl)carbamate

  • Molecular FormulaC16H26N4O2S
  • Average mass338.468 Da
  • Monoisotopic mass338.177643 Da
  • ChemSpider ID27458702

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(trans-4-{[2-(Méthylsulfanyl)-4-pyrimidinyl]amino}cyclohexyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1289386-53-3 [RN]
2-Methyl-2-propanyl (trans-4-{[2-(methylsulfanyl)-4-pyrimidinyl]amino}cyclohexyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(trans-4-{[2-(methylsulfanyl)-4-pyrimidinyl]amino}cyclohexyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[trans-4-[[2-(methylthio)-4-pyrimidinyl]amino]cyclohexyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl ((1r,4r)-4-((2-(methylthio)pyrimidin-4-yl)amino)cyclohexyl)carbamate
(1r,4r)-[4-(2-Methylsulfanyl-pyrimidin-4-ylamino)-cyclohexyl]-carbamic acid tert-butyl
(1R,4R)-[4-(2-Methylsulfanyl-pyrimidin-4-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester
(1R,4R)-[4-(2-Methylsulfanylpyrimidin-4-ylamino)cyclohexyl]carbamic acid tert-butyl ester
(1R,4R)-[4-(2-Methylsulfanyl-pyrimidin-4-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 516.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±28.2 °C
Index of Refraction: 1.561
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 298.33
ACD/KOC (pH 5.5): 1968.05
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 347.13
ACD/KOC (pH 7.4): 2289.96
Polar Surface Area: 101 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 287.2±5.0 cm3

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