4-{4-[(1H-Benzimidazol-2-Ylmethyl)Amino]-6-(2-Chloro-4-Methoxyphenoxy)-2-Pyrimidinyl}-2-Piperazinone

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Properties Simple | Detailed

Formula C23H22ClN7O3
IUPAC Name (4r)-4-[4-(benzimidazol-1-ium-2-ylium-2-ylmethylamino)-6-(2-chloro-4-methoxy-phenoxy)pyrimidin-2-yl]piperazin-2-one
Molecular Mass 479.919 g·mol−1
Heat of Formation -26.7 ± 16.7 kJ·mol−1
Dipole Moment 7.20 ± 1.08 D
Volume 530.88 Å 3
Surface Area 467.24 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy 2.48 ± eV
Point Group Symmetry C1
InChIKey CWWLCYZCSRQXMN-UHFFFAOYSA-N
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Elements H C N O Cl