Summary

IMPPAT Phytochemical identifier: IMPHY003546

Phytochemical name: 2-Isobutyl-3-methoxypyrazine

Synonymous chemical names:
2-iso-butyl-3-methoxy-pyrazine, 2-isobutyl-3-methoxypyrazine, 2-methoxy-3-(2-methylpropyl)pyrazine, 2-methoxy-3-isobutyl-pyrazine, 3-isobutyl-2-methoxypyrazine

External chemical identifiers:
CID:32594, ChEMBL:CHEMBL97355, ZINC:ZINC000000156517, FDASRS:S327O0T12O, SureChEMBL:SCHEMBL113424, MolPort-001-768-185

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Chemical structure information

SMILES:
COc1nccnc1CC(C)C

InChI:
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3

InChIKey:
UXFSPRAGHGMRSQ-UHFFFAOYSA-N

DeepSMILES:
COcnccnc6CCC)C

Functional groups:
cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cnccn1

Scaffold Graph/Node level:
C1CNCCN1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrazines

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Tetramate alkaloids, Peptide alkaloids

NP Classifier Class: Pyrazine and Piperazine alkaloids

NP-Likeness score: -0.433

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Chemical structure download