Basic information
- CAS
17013-41-1- Standard SMILES
CCCCC1(CCCC)C(=O)NC(=O)NC1=O- InChIKey
KXOZJFGEGGNJDX-UHFFFAOYSA-N- Molecular formula
- C12H20N2O3
- Average molar mass
- 240.3 g/mol
- Monoisotopic mass
- 240.1473925
Names & identifiers
- Preferred name
- 5,5-Dibutyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- IUPAC
- 5,5-dibutyl-1,3-diazinane-2,4,6-trione
- English name
- 5,5-dibutylbarbituric acid
- Molecular formula
- C12H20N2O3
- Molecular weight
- 240.3
Names & synonyms
17013-41-1BARBITURIC ACID, 5,5-DIBUTYL-5,5-Dibutyl-2,4,6(1H,3H,5H)-pyrimidinetrioneDTXSID90168805RefChem:1072127DTXCID3091296241-088-25,5-Dibutylbarbituric acidDibutylbarbituric acid5,5-dibutyl-1,3-diazinane-2,4,6-trione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dibutyl-EINECS 241-088-2
Show more names
5,5-Dibutylpyrimidine-2,4,6(1H,3H,5H)-trione
BRN 0228080SCHEMBL1683293CHEMBL3276731KXOZJFGEGGNJDX-UHFFFAOYSA-NNS00025579
Database identifiers
- CAS
17013-41-1- PubChem CID
- 28201
- DTXSID
DTXSID90168805- ChEMBL
CHEMBL3276731- EC Number
- 241-088-2
- Nikkaji
- J54.555D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 296
Experimental & physicochemical properties
LogP2.7
Physicochemical properties
- Melting point
- 158 °C · 158 °C(Solv: water (7732-18-5))
- Boiling point
- 383.02 °C · 383.02°C (rough estimate)
- Density
- 1.108 · 1.1080 (rough estimate)
- refractive index
- 1.476 · 1.4760 (estimate)
- pka
- 7.92 · 7.92±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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