6-(4-Cyanophenyl)-1,2,3,6-tetrahydro-2-oxo-4-pyrimidinecarboxylic acid
Basic information
- CAS
721915-57-7- Standard SMILES
N#Cc1ccc(C2C=C(C(=O)O)NC(=O)N2)cc1- InChIKey
ILMRHVOUAXJTBC-UHFFFAOYSA-N- Molecular formula
- C12H9N3O3
- Average molar mass
- 243.22 g/mol
- Monoisotopic mass
- 243.06439116
Names & identifiers
- Preferred name
- 6-(4-Cyanophenyl)-1,2,3,6-tetrahydro-2-oxo-4-pyrimidinecarboxylic acid
- IUPAC
- 4-(4-cyanophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid
Names & synonyms
DTXSID2011545596-(4-Cyanophenyl)-1,2,3,6-tetrahydro-2-oxo-4-pyrimidinecarboxylic acidAKOS034462657721915-57-7AB00715243-01Z568705236-(4-cyanophenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Database identifiers
- CAS
721915-57-7- PubChem CID
- 3939692
- DTXSID
DTXSID201154559
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 441
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Compound notes
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