ChemSpider 2D Image | 1-Ethyl-3-(4-{4-[(3S)-3-methyl-4-morpholinyl]-6,6-dioxido-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl}phenyl)urea | C21H27N5O4S

1-Ethyl-3-(4-{4-[(3S)-3-methyl-4-morpholinyl]-6,6-dioxido-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl}phenyl)urea

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID28510703
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-Ethyl-3-(4-{4-[(3S)-3-methyl-4-morpholinyl]-6,6-dioxido-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl}phenyl)harnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-(4-{4-[(3S)-3-methyl-4-morpholinyl]-6,6-dioxido-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl}phenyl)urea [ACD/IUPAC Name]
1-Éthyl-3-(4-{4-[(3S)-3-méthyl-4-morpholinyl]-6,6-dioxydo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl}phényl)urée [French] [ACD/IUPAC Name]
Urea, N-[4-[7,8-dihydro-4-[(3S)-3-methyl-4-morpholinyl]-6,6-dioxido-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]-N'-ethyl- [ACD/Index Name]
1393712-18-9 [RN]
PF-05139962

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 629.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.5±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.58
ACD/KOC (pH 5.5): 115.65
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.20
ACD/KOC (pH 7.4): 128.41
Polar Surface Area: 122 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 336.3±3.0 cm3

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