Barbituric acid, 1,3-dimethyl-5-isopentyl-
Basic information
- CAS
66941-04-6- Standard SMILES
CC(C)CCC1C(=O)N(C)C(=O)N(C)C1=O- InChIKey
UXTWCUZROXOWIR-UHFFFAOYSA-N- Molecular formula
- C11H18N2O3
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.13174244
Names & identifiers
- Preferred name
- Barbituric acid, 1,3-dimethyl-5-isopentyl-
- IUPAC
- 1,3-dimethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
- English name
- 1,3-Dimethyl-5-isopentyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- Molecular formula
- C11H18N2O3
- Molecular weight
- 226.27
Names & synonyms
1,3-Dimethyl-5-isopentylbarbituric acidBARBITURIC ACID, 1,3-DIMETHYL-5-ISOPENTYL-BRN 021201766941-04-6DTXSID302171094-24-00-01931 (Beilstein Handbook Reference)NSC 128159RefChem:320610DTXCID801396001,3-dimethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trioneNSC128159NSC-128159
Show more names
1,3-Dimethyl-5-isopentyl-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(3-methylbutyl)-
Barbituric acid,3-dimethyl-5-isopentyl-2,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(3-methylbutyl)-
Database identifiers
- CAS
66941-04-6- PubChem CID
- 48453
- DTXSID
DTXSID30217109- Nikkaji
- J105.481C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 57.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Melting point
- 43 · 43-44 °C
- Boiling point
- 299.1 · 299.1±23.0 °C(Predicted)
- Density
- 1.1 · 1.100±0.06 g/cm3(Predicted)
- pka
- 4.91 · 4.91±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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