3-(Pyrimidin-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Basic information
- CAS
6331-30-2- Standard SMILES
O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ncccn1- InChIKey
QMDVGAHLIPJCNF-UHFFFAOYSA-N- Molecular formula
- C12H11N3O4
- Average molar mass
- 261.23 g/mol
- Monoisotopic mass
- 261.07495584
Names & identifiers
- Preferred name
- 3-(Pyrimidin-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
- IUPAC
- 3-(pyrimidin-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Names & synonyms
6331-30-23-(pyrimidin-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acidNSC470672-(pyrimidin-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acidNSC-47067CHEMBL2003874DTXSID40286705SB59331NCI60_0041073-((2-pyrimidinylamino)carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid3-(pyrimidin-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylicacid3-[(PYRIMIDIN-2-YL)CARBAMOYL]-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID
Database identifiers
- CAS
6331-30-2- PubChem CID
- 240640
- DTXSID
DTXSID40286705- ChEMBL
CHEMBL2003874
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 419
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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