2,6-Diethylpyrazine

  • GreenMolBD CID : 96
  • Molecular Formula : C8H12N2
  • Molecular Weight : 136.198
  • Exact Molecular Mass : 136.1
  • IUPAC Name : 2,6-diethylpyrazine
  • InChI : InChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3
  • InChI Key : QDWOWLUANUBTGE-UHFFFAOYSA-N
  • Canonical SMILES : CCC1=CN=CC(=N1)CC
  • Isomeric SMILES : CCc1cncc(n1)CC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Pyrazine; Heteroaromatic compound; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.60134 25.78 0 2 10 2 6 6 4.0788 208.436 164.339 0.65343

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-11.406035 0.49 -5.176 -9.93665 -0.41514 4.761

4. Compound Reactivity

DLP nRFG nLMR
3 0 4

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 0.962485 50747.3 0.0542943 Mild Strong Severe Non-Degradable 0.0895612 20.6598

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2,6-Diethylpyrazine
Pyrazine, 2,6-diethyl-
13067-27-1
2,6-diethyl-pyrazine
Pyrazine,2,6-diethyl-
AC1L34PH
SCHEMBL830961
PYRAZINE 2 6-DIETHYL-
CTK0I3556
DTXSID80156670
MolPort-028-747-650
QDWOWLUANUBTGE-UHFFFAOYSA-N
ZINC5688625
AKOS006372474
HE030271
HE157339
TX-016209
FT-0711868

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2,6-Diethylpyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
252297446AHH Chemical co.,ltdSource URLSource DetailMB-15264Source Record URL
104382274ABI ChemSource URLSource DetailAC1L34PHSource Record URL
249626271MolPortSource URLSource DetailMolPort-028-747-650Source Record URL
162478934ChemTikSource URLSource DetailCTK0I3556Source Record URL
355084947MuseChemSource URLSource DetailM064731Source Record URL
257809911ZINCSource URLSource DetailZINC5688625Source Record URL
347838339Finetech Industry LimitedSource URLSource DetailFT-0711868Source Record URL
204415255TractusSource URLSource DetailTX-016209Source Record URL
313428929ChemhereSource URLSource DetailAchem036419Source Record URL
132655101AKos Consulting & SolutionsSource URLSource DetailAKOS006372474Source Record URL
57333530NovoSeekSource URLSource Detail83101Source Record URL
300430403Aurora Fine Chemicals LLCSource URLSource DetailA24.098.143Source Record URL
374151627AA BLOCKSSource URLSource DetailAA000UPKSource Record URL
368870435AmbinterSource URLSource DetailAmb25679102Source Record URL
349631105Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM1149249Source Record URL
342429751Wubei-BiochemSource URLSource DetailWB050983SUSource Record URL
318291326Chem-Space.com DatabaseSource URLSource DetailCSC000111915Source Record URL
3603382691717 CheMall CorporationSource URLSource DetailBG07179557Source Record URL