ChemSpider 2D Image | (2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[1-(3,3,3-trifluoropropyl)-2(1H)-phthalazinyl]-2-propen-1-one | C27H27F3N6O3

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

  • Molecular FormulaC27H27F3N6O3
  • Average mass540.537 Da
  • Monoisotopic mass540.209656 Da
  • ChemSpider ID28519292

  • 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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-2(1H)-phthalazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[1-(3,3,3-trifluorpropyl)-2(1H)-phthalazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[1-(3,3,3-trifluoropropyl)-2(1H)-phthalazinyl]-, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 707.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.8±35.7 °C
Index of Refraction: 1.614
Molar Refractivity: 137.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 37.06
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 76.13
ACD/KOC (pH 7.4): 712.16
Polar Surface Area: 129 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 393.5±7.0 cm3

Click to predict properties on the Chemicalize site


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