6-(Butan-2-yl)-3-(2-methylpropyl)pyrazin-2(1h)-one

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Basic information

CAS: 21641-71-4
Standard SMILES: CCC(C)c1cnc(CC(C)C)c(=O)[nH]1
InChIKey: NQUCTITVLHEDIU-UHFFFAOYSA-N
Molecular formula: C12H20N2O
Average molar mass: 208.3 g/mol
Monoisotopic mass: 208.15756327

Names & identifiers

Preferred name: 6-(Butan-2-yl)-3-(2-methylpropyl)pyrazin-2(1h)-one
IUPAC: 6-butan-2-yl-3-(2-methylpropyl)-1H-pyrazin-2-one

Names & synonyms

21641-71-4NSC127441ASPERGILLIC ACID, DEOXY-6-(sec-Butyl)-3-isobutylpyrazin-2(1H)-one6-(butan-2-yl)-3-(2-methylpropyl)pyrazin-2(1h)-oneNSC-127441CHEMBL19669666-(1-Methylpropyl)-3-(2-methylpropyl)pyrazin-2(1H)-oneDTXSID702990006-Sec-butyl-3-isobutylpyrazin-2-ol3-isobutyl-6-sec-butyl-pyrazin-2-olNCI60_000622

Database identifiers

CAS: 21641-71-4
PubChem CID: 278142
DTXSID: DTXSID70299000
ChEMBL: CHEMBL1966966
Nikkaji: J19.813G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 303

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Compound notes

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