Basic information
- CAS
66941-50-2- Standard SMILES
C=CCC1(C(C)CC)C(=O)NC(=O)N(C)C1=O- InChIKey
WZZKIVVBTRKVJO-UHFFFAOYSA-N- Molecular formula
- C12H18N2O3
- Average molar mass
- 238.28 g/mol
- Monoisotopic mass
- 238.13174244
Names & identifiers
- Preferred name
- Barbituric acid, 5-allyl-5-sec-butyl-1-methyl-
- IUPAC
- 5-butan-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
- English name
- 5-Allyl-5-sec-butyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- Molecular formula
- C12H18N2O3
- Molecular weight
- 238.28
Names & synonyms
66941-50-2BARBITURIC ACID, 5-ALLYL-5-sec-BUTYL-1-METHYL-RefChem:10776275-Allyl-5-sec-butyl-1-methylbarbituric acidSCHEMBL14788952DTXSID909856705-(Butan-2-yl)-6-hydroxy-3-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione5-Allyl-5-sec-butyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methylpropyl)-5-(2-propen-1-yl)-
Database identifiers
- CAS
66941-50-2- PubChem CID
- 48520
- DTXSID
DTXSID90985670- Nikkaji
- J84.814J
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 378
Physicochemical properties
- Boiling point
- 180 · 180-195 °C(Press: 3 Torr)
- Density
- 1.086 · 1.086±0.06 g/cm3(Predicted)
- pka
- 8.16 · 8.16±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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