5-(Hexan-2-yl)-6-hydroxy-3-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione

HCID 48557

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Basic information

CAS: 66941-79-5
Standard SMILES: C=CCC1(C(C)CCCC)C(=O)NC(=O)N(C)C1=O
InChIKey: SHXBLYBYEGWNLH-UHFFFAOYSA-N
Molecular formula: C14H22N2O3
Average molar mass: 266.34 g/mol
Monoisotopic mass: 266.16304257

Names & identifiers

Preferred name: 5-(Hexan-2-yl)-6-hydroxy-3-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
IUPAC: 5-hexan-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
English name: 5-Allyl-1-methyl-5-(1-methylpentyl)barbituric acid
Molecular formula: C14H22N2O3
Molecular weight: 266.34

Names & synonyms

66941-79-5DTXSID109856775-(Hexan-2-yl)-6-hydroxy-3-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dioneRefChem:1072552DTXCID2014128685-Allyl-1-methyl-5-(1-methylpentyl)barbituric acidBARBITURIC ACID, 5-ALLYL-1-METHYL-5-(1-METHYLPENTYL)-5-Allyl-1-methyl-5-(1-methylpentyl)-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methylpentyl)-5-(2-propen-1-yl)-

Database identifiers

CAS: 66941-79-5
PubChem CID: 48557
DTXSID: DTXSID10985677
Nikkaji: J93.453D

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 66.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 405

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