5-(2,3-Epoxypropyl)-5-(1-methylbutyl)barbituric acid

HCID 149281

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Basic information

CAS: 65685-89-4
Standard SMILES: CCCC(C)C1(CC2CO2)C(=O)NC(=O)NC1=O
InChIKey: JPKCIZCOIMRVEB-UHFFFAOYSA-N
Molecular formula: C12H18N2O4
Average molar mass: 254.28 g/mol
Monoisotopic mass: 254.12665706

Names & identifiers

Preferred name: 5-(2,3-Epoxypropyl)-5-(1-methylbutyl)barbituric acid
IUPAC: 5-(oxiran-2-ylmethyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

Names & synonyms

Secobarbital epoxideNIOSH/CQ43760005-(2,3-Epoxypropyl)-5-(1-methylbutyl)barbituric acid65685-89-4CQ43760000Barbituric acid, 5-(2,3-epoxypropyl)-5-(1-methylbutyl)-DTXSID909842292,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(oxiranylmethyl)-5-(1-Methylbutyl)-5-(oxiranylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione4,6-Dihydroxy-5-[(oxiran-2-yl)methyl]-5-(pentan-2-yl)pyrimidin-2(5H)-one

Database identifiers

CAS: 65685-89-4
PubChem CID: 149281
DTXSID: DTXSID90984229
Nikkaji: J62.449G

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 87.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 374

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