Basic information
- CAS
747-79-5- Standard SMILES
O=C1C(c2ccccc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1- InChIKey
VHHKYYKWQDTBFM-UHFFFAOYSA-N- Molecular formula
- C22H28N2O3
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.20999276
Names & identifiers
- Preferred name
- Barbituric acid, 1,3-dicyclohexyl-5-phenyl-
- IUPAC
- 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione
- English name
- 1,3-Dicyclohexyl-5-phenylbarbituric acid
- Molecular formula
- C22H28N2O3
- Molecular weight
- 368.47
Names & synonyms
BARBITURIC ACID, 1,3-DICYCLOHEXYL-5-PHENYL-747-79-5BRN 07674471,3-Dicyclohexyl-5-phenylbarbituric acid1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione1,3-Dicyclohexyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrioneSCHEMBL15131577DTXSID502256852,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dicyclohexyl-5-phenyl-
Database identifiers
- CAS
747-79-5- PubChem CID
- 12949
- DTXSID
DTXSID50225685- Nikkaji
- J54.561I
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 57.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 532
Physicochemical properties
- Melting point
- 167 °C · 167 °C
- Boiling point
- 506.8 · 506.8±53.0 °C(Predicted)
- Density
- 1.218 · 1.218±0.06 g/cm3(Predicted)
- pka
- 5.16 · 5.16±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…