5-(Butan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
Basic information
- CAS
14077-79-3- Standard SMILES
CCC(C)C1C(=O)NC(=O)NC1=O- InChIKey
JIHUPMYFIGUZLS-UHFFFAOYSA-N- Molecular formula
- C8H12N2O3
- Average molar mass
- 184.19 g/mol
- Monoisotopic mass
- 184.08479225
Names & identifiers
- Preferred name
- 5-(Butan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
- IUPAC
- 5-butan-2-yl-1,3-diazinane-2,4,6-trione
- English name
- 5-sec-Butylbarbituric Acid
- Molecular formula
- C8H12N2O3
- Molecular weight
- 184.19
Names & synonyms
5-(butan-2-yl)pyrimidine-2,4,6(1h,3h,5h)-trioneDTXSID3087297973256-34-5RefChem:300303DTXCID308204955-sec-butylbarbituric acid14077-79-35-butan-2-yl-1,3-diazinane-2,4,6-trione53162-65-52,6(1H,3H,5H)-Pyrimidinetrione, 5-sec-butyl-2,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylpropyl)-5-(1-Methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-sec-Butyl-2,4,6(1H,3H,5H)-pyrimidinetrione; NSC 21064; NSC 27275;
Show more names
Barbituric Acid Impurity 172,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylpropyl)-
NSC272755-Secbutyl Barbituric AcidSCHEMBL2376039(1-methyl)propylbarbituric acidJIHUPMYFIGUZLS-UHFFFAOYSA-NNSC21064NSC-21064NSC-27275
Database identifiers
- CAS
14077-79-3、73256-34-5- PubChem CID
- 228281
- DTXSID
DTXSID30872979
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- solubility
- soluble in Chloroform, DCM, Ethyl Acetate, Methanol
- form
- Solid
- color
- White
Chemistry & industry
Applications
Uses5-sec-Butylbarbituric Acid is an intermediate in the synthesis of Talbutal (T004975), a short to intermediate-acting barbiturate that act as nonselective depressants of the central nervous system (CNS).
Related reactions
1 records
Compound notes
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