Basic information
- CAS
1247-87-6- Standard SMILES
O=C1C(C2CCCCC2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1- InChIKey
OODLKCKQFLUWOT-UHFFFAOYSA-N- Molecular formula
- C22H22N2O3
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.16304257
Names & identifiers
- Preferred name
- Barbituric acid, 5-cyclohexyl-1,3-diphenyl-
- IUPAC
- 5-cyclohexyl-1,3-diphenyl-1,3-diazinane-2,4,6-trione
- English name
- 5-Cyclohexyl-1,3-diphenylbarbituric acid
- Molecular formula
- C22H22N2O3
- Molecular weight
- 362.42
Names & synonyms
BARBITURIC ACID, 5-CYCLOHEXYL-1,3-DIPHENYL-1247-87-65-cyclohexyl-1,3-diphenyl-1,3-diazinane-2,4,6-trioneBRN 05799135-Cyclohexyl-1,3-diphenylbarbituric acid5-Cyclohexyl-1,3-diphenylpyrimidinetrioneSCHEMBL18334233DTXSID501544662,4,6(1H,3H,5H)-Pyrimidinetrione, 5-cyclohexyl-1,3-diphenyl-
Database identifiers
- CAS
1247-87-6- PubChem CID
- 14725
- DTXSID
DTXSID50154466- Nikkaji
- J54.732H
Properties
Computed structural properties
- XLogP
- 5.1
- 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
- 233 °C · 233 °C(Solv: methanol (67-56-1))
- Boiling point
- 499.1 · 499.1±28.0 °C(Predicted)
- Density
- 1.264 · 1.264±0.06 g/cm3(Predicted)
- pka
- 5.71 · 5.71±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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