ChemSpider 2D Image | (2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-(1-phenyl-2(1H)-phthalazinyl)-2-propen-1-one | C30H28N6O3

(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-(1-phenyl-2(1H)-phthalazinyl)-2-propen-1-one

  • Molecular FormulaC30H28N6O3
  • Average mass520.582 Da
  • Monoisotopic mass520.222290 Da
  • ChemSpider ID24627598
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)méthyl]-2,3-diméthoxyphényl}-1-(1-phényl-2(1H)-phtalazinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-(1-phenyl-2(1H)-phthalazinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-(1-phenyl-2(1H)-phthalazinyl)-2-propen-1-one [ACD/IUPAC Name]
2-Propen-1-one, 3-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-(1-phenyl-2(1H)-phthalazinyl)-, (2E)- [ACD/Index Name]
BAL-16700

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

Density: 1.3±0.1 g/cm3
Boiling Point: 757.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 412.2±35.7 °C
Index of Refraction: 1.665
Molar Refractivity: 148.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 7.91
ACD/KOC (pH 5.5): 60.70
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 152.37
ACD/KOC (pH 7.4): 1169.88
Polar Surface Area: 129 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 399.2±7.0 cm3

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