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
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Synonyms
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- 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
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InChIKey |
GGCILSXUAHLDMF-CQSZACIVSA-N |
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Links |
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DOI |
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Downloads |
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Elements |
H
C
O
Br
N
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