Summary

IMPPAT Phytochemical identifier: IMPHY016248

Phytochemical name: 3-Isopropyl-2-methoxy-5-methylpyrazine

Synonymous chemical names:
2-methoxy-3-isopropyl-5-methylpyrazine

External chemical identifiers:
CID:15590168, ChEMBL:CHEMBL328943, ChEBI:172421, SureChEMBL:SCHEMBL2554455

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Chemical structure information

SMILES:
COc1ncc(nc1C(C)C)C

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

InChIKey:
NCKFIUKGRGDXBF-UHFFFAOYSA-N

DeepSMILES:
COcnccnc6CC)C))))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: -1.01

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Chemical structure download