Basic information
- CAS
846-27-5- Standard SMILES
O=C1NC(=O)N(C2CCCCC2)C(=O)C1c1ccccc1- InChIKey
TXYPRTVAKXGQFA-UHFFFAOYSA-N- Molecular formula
- C16H18N2O3
- Average molar mass
- 286.33 g/mol
- Monoisotopic mass
- 286.13174244
Names & identifiers
- Preferred name
- Barbituric acid, 1-cyclohexyl-5-phenyl-
- IUPAC
- 1-cyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione
- English name
- 1-Cyclohexyl-5-phenylbarbituric acid
- Molecular formula
- C16H18N2O3
- Molecular weight
- 286.33
Names & synonyms
846-27-5BARBITURIC ACID, 1-CYCLOHEXYL-5-PHENYL-RefChem:10775101-Cyclohexyl-5-phenylbarbituric acidBRN 07592621-Cyclohexyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-cyclohexyl-5-phenyl-SCHEMBL1639821DTXSID5010048783-Cyclohexyl-6-hydroxy-5-phenylpyrimidine-2,4(3H,5H)-dione
Database identifiers
- CAS
846-27-5- PubChem CID
- 13307
- DTXSID
DTXSID501004878- Nikkaji
- J54.744A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 437
Physicochemical properties
- Melting point
- 167 °C · 167 °C
- Density
- 1.259 · 1.259±0.06 g/cm3(Predicted)
- pka
- 4.37 · 4.37±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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