2-({2-[(3R)-3-Amino-1-Piperidinyl]-5-Bromo-6-Oxo-1(6H)-Pyrimidinyl}Methyl)Benzonitrile

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Formula C17H19BrN5O+
IUPAC Name 2-[[2-[(3r)-3-amino-1-piperidyl]-5-bromo-6-oxo-1h-pyrimidin-1-ium-1-yl]methyl]benzonitrile
Molecular Mass 389.270 g·mol−1
Heat of Formation 186.4 ± 16.7 kJ·mol−1
Dipole Moment 4.32 ± 1.08 D
Volume 401.19 Å 3
Surface Area 331.41 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy 2.15 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[2-[(3r)-3-amino-1-piperidinyl]-5-bromo-6-oxo-1-pyrimidinyl]methyl]benzonitrile
  • 2-[[2-[(3r)-3-amino-1-piperidyl]-5-bromo-6-keto-pyrimidin-1-yl]methyl]benzonitrile
  • 2-[[2-[(3r)-3-amino-1-piperidyl]-5-bromo-6-oxo-pyrimidin-1-yl]methyl]benzonitrile
  • 2-[[2-[(3r)-3-aminopiperidin-1-yl]-5-bromo-6-oxo-pyrimidin-1-yl]methyl]benzonitrile
InChIKey GGCILSXUAHLDMF-CQSZACIVSA-N
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Elements H C O Br N