Basic information
- CAS
841-72-5- Standard SMILES
CCC(C)C1C(=O)NC(=O)N(C2CCCCC2)C1=O- InChIKey
IIZVQKTYLZFJCU-UHFFFAOYSA-N- Molecular formula
- C14H22N2O3
- Average molar mass
- 266.34 g/mol
- Monoisotopic mass
- 266.16304257
Names & identifiers
- Preferred name
- Barbituric acid, 5-sec-butyl-1-cyclohexyl-
- IUPAC
- 5-butan-2-yl-1-cyclohexyl-1,3-diazinane-2,4,6-trione
- English name
- 5-sec-Butyl-5-cyclohexylbarbituric acid
- Molecular formula
- C14H22N2O3
- Molecular weight
- 266.34
Names & synonyms
841-72-5BARBITURIC ACID, 5-sec-BUTYL-1-CYCLOHEXYL-RefChem:10777225-sec-Butyl-1-cyclohexylbarbituric acidBRN 07552905-sec-Butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrioneDTXSID8010043722,4,6(1H,3H,5H)-Pyrimidinetrione, 5-sec-butyl-1-cyclohexyl-5-(Butan-2-yl)-3-cyclohexyl-6-hydroxypyrimidine-2,4(3H,5H)-dione5-sec-Butyl-5-cyclohexylbarbituric acid5-sec-Butyl-5-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-cyclohexyl-5-(1-methylpropyl)-
Database identifiers
- CAS
841-72-5- PubChem CID
- 13294
- DTXSID
DTXSID801004372
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Melting point
- 106 °C · 106 °C
- Density
- 1.149 · 1.149±0.06 g/cm3(Predicted)
- pka
- 5.89 · 5.89±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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