(2E)-3-{5-[(2,4-Diamino-5-Pyrimidinyl)Methyl]-2,3-Dimethoxyphenyl}-1-(1-Isopropyl-2(1H)-Phthalazinyl)-2-Propen-1-One

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Properties Simple | Detailed

Formula C27H30N6O3
IUPAC Name (e)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]-1-[(1s)-1-isopropyl-1h-phthalazin-2-yl]prop-2-en-1-one
Molecular Mass 486.566 g·mol−1
Heat of Formation -52.6 ± 16.7 kJ·mol−1
Dipole Moment 2.22 ± 1.08 D
Volume 585.0 Å 3
Surface Area 490.39 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy 2.35 ± eV
Point Group Symmetry C1
InChIKey QGKBSLZXGYTSQX-GTCGAKFVSA-N
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