5-Pyrimidinecarbonitrile, 1,2,3,6-tetrahydro-3-benzyl-6-imino-2-oxo-
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Basic information
- CAS
63731-94-2- Standard SMILES
N#Cc1ccccc1Cn1ccc(N)nc1=O- InChIKey
DMTMAAJIOCWLSH-UHFFFAOYSA-N- Molecular formula
- C12H10N4O
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.08546096
Names & identifiers
- Preferred name
- 5-Pyrimidinecarbonitrile, 1,2,3,6-tetrahydro-3-benzyl-6-imino-2-oxo-
- IUPAC
- 2-[(4-amino-2-oxopyrimidin-1-yl)methyl]benzonitrile
- English name
- 1,2,3,6-Tetrahydro-3-benzyl-6-imino-2-oxo-5-pyrimidinecarbonitrile
- Molecular formula
- C12H10N4O
- Molecular weight
- 226.23
Names & synonyms
3-Benzyl-6-imino-2-oxo-1,2,3,6-tetrahydro-5-pyrimidinecarbonitrile63731-94-2DTXSID202131555-Pyrimidinecarbonitrile, 1,2,3,6-tetrahydro-3-benzyl-6-imino-2-oxo-RefChem:304761DTXCID201356462-[(4-amino-2-oxopyrimidin-1(2h)-yl)methyl]benzonitrile1,2,3,6-Tetrahydro-3-benzyl-6-imino-2-oxo-5-pyrimidinecarbonitrile5-Pyrimidinecarbonitrile, 4-amino-1,2-dihydro-2-oxo-1-(phenylmethyl)-
Database identifiers
- CAS
63731-94-2- PubChem CID
- 114147
- DTXSID
DTXSID20213155
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 417
Related reactions
0 records
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Compound notes
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