Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006494

Phytochemical name: 3-Ethyl-2,5-dimethylpyrazine

Synonymous chemical names:
pyrazine, 3-ethyl-2,5-dimethyl-, 3-ethyl-2,5-dimethylpyrazine, 2-ethyl-3,6-dimethylpyrazine, 3-ethyl-2,5-dimethyl-pyrazine

External chemical identifiers:
CID:CID_25916, ChEMBL:CHEMBL95123, ZINC:ZINC000002019685, FDASRS:G2FB13VLOG, SureChEMBL:SCHEMBL160005, MolPort-006-120-301

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Chemical structure information

SMILES:
CCc1nc(C)cnc1C

InChI:
InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3

InChIKey:
WHMWOHBXYIZFPF-UHFFFAOYSA-N

DeepSMILES:
CCcncC)cnc6C

Functional groups:
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: -0.969

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Chemical structure download