Found 1 result

Search term: CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 5-(3,4-Dimethoxy-5-{(1e)-3-Oxo-3-[(1s)-1-Propylphthalazin-2(1h)-Yl]prop-1-En-1-Yl}benzyl)pyrimidine-2,4-Diamine | C27H30N6O3

5-(3,4-Dimethoxy-5-{(1e)-3-Oxo-3-[(1s)-1-Propylphthalazin-2(1h)-Yl]prop-1-En-1-Yl}benzyl)pyrimidine-2,4-Diamine

  • Molecular FormulaC27H30N6O3
  • Average mass486.565 Da
  • Monoisotopic mass486.237946 Da
  • ChemSpider ID25058105

  • 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)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-2(1H)-phthalazinyl]-2-propen-1-one
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)méthyl]-2,3-diméthoxyphényl}-1-[(1S)-1-propyl-2(1H)-phtalazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-propyl-2(1H)-phthalazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-propyl-2(1H)-phthalazinyl]-2-propen-1-one [ACD/IUPAC Name]
212958-78-6 [RN]
2-Propen-1-one, 3-[5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-2(1H)-phthalazinyl]-, (2E)- [ACD/Index Name]
5-(3,4-Dimethoxy-5-{(1e)-3-Oxo-3-[(1s)-1-Propylphthalazin-2(1h)-Yl]prop-1-En-1-Yl}benzyl)pyrimidine-2,4-Diamine
RAR

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

Density: 1.3±0.1 g/cm3
Boiling Point: 714.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.2±35.7 °C
Index of Refraction: 1.642
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 3.39
ACD/KOC (pH 5.5): 33.17
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 65.31
ACD/KOC (pH 7.4): 638.11
Polar Surface Area: 129 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 378.8±7.0 cm3

Click to predict properties on the Chemicalize site


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