Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007203

Phytochemical name: Acetylpyrazine

Synonymous chemical names:
acetylpyrazine

External chemical identifiers:
CID:CID_30914, ChEMBL:CHEMBL3188662, ChEBI:CHEBI:145236, ZINC:ZINC000000163730, FDASRS:GR391IBU5C, SureChEMBL:SCHEMBL78340, MolPort-000-150-876

---

Chemical structure information

SMILES:
CC(=O)c1cnccn1

InChI:
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3

InChIKey:
DBZAKQWXICEWNW-UHFFFAOYSA-N

DeepSMILES:
CC=O)ccnccn6

Functional groups:
cnc, cC(C)=O

Link to spectral information:
MSBNK-Eawag-EQ01151702, MSBNK-Eawag-EQ01151703, MSBNK-Eawag-EQ01151704, MSBNK-Eawag-EQ01151705, MSBNK-Eawag-EQ01151706, MSBNK-Eawag-EQ01151707, MSBNK-Eawag-EQ01151708, MSBNK-Eawag-EQ01151709, MSBNK-Eawag-EQ01151701

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cnccn1

Scaffold Graph/Node level:
C1CNCCN1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Nicotinic acid alkaloids, Tetramate alkaloids, Peptide alkaloids

NP Classifier Class: Pyrazine and Piperazine alkaloids, Pyridine alkaloids

NP-Likeness score: -1.355

---

Chemical structure download