Summary

IMPPAT Phytochemical identifier: IMPHY004650

Phytochemical name: 2-sec-Butyl-3-methoxypyrazine

Synonymous chemical names:
2-methoxy-3-(1-methylpropyl)pyrazine, 2-methoxy-3-sec-butyl-pyrazine, pyrazine,2-sec.butyl-3-methoxy, pyrazine-2-methoxy-3 (1-methyl propyl)

External chemical identifiers:
CID:520098, ChEMBL:CHEMBL94514, FDASRS:62UR370ONE, SureChEMBL:SCHEMBL424900, MolPort-003-928-426

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Chemical structure information

SMILES:
CCC(c1nccnc1OC)C

InChI:
InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3

InChIKey:
QMQDJVIJVPEQHE-UHFFFAOYSA-N

DeepSMILES:
CCCcnccnc6OC))))))))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: -0.599

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Chemical structure download