6-(N-pyrimidin-2-ylcarbamoyl)cyclohex-3-enecarboxylic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
676588-59-3- Standard SMILES
O=C(O)C1CC=CCC1C(=O)Nc1ncccn1- InChIKey
GLFHVTXLZKMYMA-UHFFFAOYSA-N- Molecular formula
- C12H13N3O3
- Average molar mass
- 247.25 g/mol
- Monoisotopic mass
- 247.09569129
Names & identifiers
- Preferred name
- 6-(N-pyrimidin-2-ylcarbamoyl)cyclohex-3-enecarboxylic acid
- IUPAC
- 6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
- English name
- 3-Cyclohexene-1-carboxylicacid,6-[(2-pyrimidinylamino)carbonyl]-(9CI)
- Molecular formula
- C12H13N3O3
- Molecular weight
- 247.25
Names & synonyms
SCHEMBL18906048AKOS003745674676588-59-3DB-271600ST50921187AK-968/372200406-(N-pyrimidin-2-ylcarbamoyl)cyclohex-3-enecarboxylic acid6-[(2-pyrimidinylamino)carbonyl]-3-cyclohexene-1-carboxylic acid3-CYCLOHEXENE-1-CARBOXYLIC ACID, 6-[(2-PYRIMIDINYLAMINO)CARBONYL]-3-Cyclohexene-1-carboxylicacid,6-[(2-pyrimidinylamino)carbonyl]-(9CI)
Database identifiers
- CAS
676588-59-3- PubChem CID
- 17285257
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 350
Physicochemical properties
- Density
- 1.396 · 1.396±0.06 g/cm3(Predicted)
- pka
- 4.29 · 4.29±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…