4-[(4-Chlorophenyl)Amino]-2-{4-[(2E)-2-(Hydroxyimino)Propanoyl]-1-Piperazinyl}-6-Isopropyl-5,6-Dihydro-7H-Pyrrolo[3,4-D]Pyrimidin-7-One

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Properties Simple | Detailed

Formula C21H16ClN7O3
IUPAC Name 2-[[(1r)-4'-[[(1s)-2-(chloromethyl)-3-methylene-cyclopropyl]amino]-2-methylene-7'-oxo-spiro[aziridin-1-ium-1,6'-pyrrolo[3,4-d]pyrimidine-1,3,6-triium]-2'-yl]-(4-nitroso-5-oxo-pent-4-en-2-ynyl)amino]acetonitrile
Molecular Mass 449.850 g·mol−1
Heat of Formation -105.4 ± 16.7 kJ·mol−1
Dipole Moment 5.18 ± 1.08 D
Volume 542.38 Å 3
Surface Area 460.31 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 2.20 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(4-chlorophenyl)amino]-2-[4-[(2e)-2-hydroximinopropanoyl]piperazin-1-yl]-6-isopropyl-5h-pyrrolo[4,3-e]pyrimidin-7-one
  • 4-[(4-chlorophenyl)amino]-2-[4-[(2e)-2-hydroxyimino-1-oxopropyl]-1-piperazinyl]-6-isopropyl-5h-pyrrolo[4,3-e]pyrimidin-7-one
  • 4-[(4-chlorophenyl)amino]-2-[4-[(2e)-2-hydroxyiminopropanoyl]piperazin-1-yl]-6-isopropyl-5h-pyrrolo[4,3-e]pyrimidin-7-one
  • 4-[(4-chlorophenyl)amino]-2-[4-[(2e)-2-hydroxyiminopropanoyl]piperazin-1-yl]-6-propan-2-yl-5h-pyrrolo[4,3-e]pyrimidin-7-one
  • pdsp1_000485
  • pdsp2_000483
InChIKey OYOSXTKSOATNNB-MZJWZYIUSA-N
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