ChemSpider 2D Image | (2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methoxy-5-pyrimidinyl)-2(1H)-phthalazinyl]-2-propen-1-one | C29H28N8O4

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

  • Molecular FormulaC29H28N8O4
  • Average mass552.584 Da
  • Monoisotopic mass552.223328 Da
  • ChemSpider ID26383597
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


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-[(1R)-1-(2-méthoxy-5-pyrimidinyl)-2(1H)-phtalazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methoxy-5-pyrimidinyl)-2(1H)-phthalazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methoxy-5-pyrimidinyl)-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-[(1R)-1-(2-methoxy-5-pyrimidinyl)-2(1H)-phthalazinyl]-, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 810.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 444.2±37.1 °C
Index of Refraction: 1.683
Molar Refractivity: 151.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.88
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.02
ACD/KOC (pH 7.4): 189.93
Polar Surface Area: 164 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 398.0±7.0 cm3

Click to predict properties on the Chemicalize site





Feedback Form