Methyl (3S)-3-{2-[(1,3-Benzodioxol-5-Ylmethyl)Amino]-2-Oxoethyl}-4-[2-(1H-Imidazol-1-Yl)-4-Pyrimidinyl]-1-Piperazinecarboxylate

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Properties Simple | Detailed

Formula C23H25N7O5
IUPAC Name methyl (3s)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-4-[2-(4h-imidazol-3-ium-4-ylium-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate
Molecular Mass 479.489 g·mol−1
Heat of Formation -396.0 ± 16.7 kJ·mol−1
Dipole Moment 8.38 ± 1.08 D
Volume 547.83 Å 3
Surface Area 415.79 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy 2.01 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-keto-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylic acid methyl ester
  • (3s)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-[2-(1-imidazolyl)-4-pyrimidinyl]-1-piperazinecarboxylic acid methyl ester
  • methyl (3s)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
  • methyl (3s)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
InChIKey NVYMEDQKBQMAKF-KRWDZBQOSA-N
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