ChemSpider 2D Image | 5-{[4-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)-2-pyrimidinyl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one | C24H22N6O4

5-{[4-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)-2-pyrimidinyl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one

  • Molecular FormulaC24H22N6O4
  • Average mass458.469 Da
  • Monoisotopic mass458.170258 Da
  • ChemSpider ID114876013
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1(3H)-Isobenzofuranone, 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyrimidinyl]amino]-3,3-dimethyl- [ACD/Index Name]
5-{[4-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)-2-pyrimidinyl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
5-{[4-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)-2-pyrimidinyl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
5-{[4-{[(1S)-2-Hydroxy-1-phényléthyl]amino}-5-(1,3,4-oxadiazol-2-yl)-2-pyrimidinyl]amino}-3,3-diméthyl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
2320462-65-3 [RN]
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
HPK1-IN-7

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

Density: 1.4±0.1 g/cm3
Boiling Point: 754.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 410.0±35.7 °C
Index of Refraction: 1.683
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.26
ACD/KOC (pH 5.5): 907.25
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.56
ACD/KOC (pH 7.4): 910.08
Polar Surface Area: 135 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 74.7±3.0 dyne/cm
Molar Volume: 326.4±3.0 cm3

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