ChemSpider 2D Image | Ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-{[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C26H22F2N6O4S

Ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-{[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC26H22F2N6O4S
  • Average mass552.552 Da
  • Monoisotopic mass552.139160 Da
  • ChemSpider ID30533376

More details:

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

4-[2-(Difluorométhoxy)phényl]-2-oxo-6-{[(1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]méthyl}-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[2-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydro-2-oxo-6-[[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[2-(difluoromethoxy)phenyl]-2-oxo-6-{[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[2-(difluormethoxy)phenyl]-2-oxo-6-{[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 140.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.43
ACD/KOC (pH 5.5): 2075.61
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 302.19
ACD/KOC (pH 7.4): 2073.96
Polar Surface Area: 146 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 369.2±7.0 cm3

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