2,5-Dimethyl-3-ethylpyrazine

  • GreenMolBD CID : 50
  • Molecular Formula : C8H12N2
  • Molecular Weight : 136.198
  • Exact Molecular Mass : 136.1
  • IUPAC Name : 3-ethyl-2,5-dimethylpyrazine
  • InChI : InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3
  • InChI Key : WHMWOHBXYIZFPF-UHFFFAOYSA-N
  • Canonical SMILES : CCC1=NC(=CN=C1C)C
  • Isomeric SMILES : CCc1c(ncc(n1)C)C
  • 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
1.65581 25.78 0 2 10 1 6 6 4.0884 208.436 164.339 0.65343

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-12.819724 0.41 -4.997 -9.61867 -0.37529 4.622

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 0.790216 59740.6 0.0683155 Mild Strong Severe Non-Degradable 0.253429 47.1683

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
3-Ethyl-2,5-dimethylpyrazine
Pyrazine, 3-ethyl-2,5-dimethyl-
2-Ethyl-3,6-dimethylpyrazine
13360-65-1
WHMWOHBXYIZFPF-UHFFFAOYSA-N
2-ethyl-3,(5 or 6)-dimethylpyrazine
W-108294
UNII-G2FB13VLOG
EINECS 236-417-1
3,6-cocoa pyrazine
G2FB13VLOG
CHEMBL95123
SCHEMBL160005
3,6-Dimethyl-2-ethylpyrazine
3-Ethyl-2,5-dimethylpirazine
AC1L1A13
2-ethyl-3,6-dimethyl pyrazine
Jsp002049
3-Ethyl-2,5-dimethyl-pyrazine
DTXSID1065423
Pyrazine, 2-ethyl-3,6-dimethyl
Pyrazine, 2-ethyl-3,?-dimethyl-
2-Ethyl-3,5/6-dimethyl-Pyrazine
ZINC2019685
FCH838543
MFCD00053098
2,5-DIMETHYL-3-ETHYLPYRAZINE
AKOS006271522
PYRAZINE,3-ETHYL-2,5-DIMETHYL-
AN-19571
HE030254
HE307053
UNII-1D80F4PE6E component WHMWOHBXYIZFPF-UHFFFAOYSA-N

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2,5-Dimethyl-3-ethylpyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3
Sesamum indicum L. Seed 8

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
223658017AN PharmaTechSource URLSource DetailAN-19571Source Record URL
132554149AKos Consulting & SolutionsSource URLSource DetailAKOS006271522Source Record URL
318278792Chem-Space.com DatabaseSource URLSource DetailCSC000074325Source Record URL
321917518AcadechemSource URLSource DetailACDS-036273Source Record URL
93618333Jamson Pharmachem TechnologySource URLSource DetailJsp002049Source Record URL
348702532Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0220683Source Record URL
104295860ABI ChemSource URLSource DetailAC1L1A13Source Record URL
3630249751717 CheMall CorporationSource URLSource DetailBG04147771Source Record URL
3603382551717 CheMall CorporationSource URLSource DetailBG07179543Source Record URL
346566541LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01871985Source Record URL
316964423ParchemSource URLSource Detail21426Source Record URL
256343265ZINCSource URLSource DetailZINC2019685Source Record URL
342429798Wubei-BiochemSource URLSource DetailWB050242SUSource Record URL
57310105NovoSeekSource URLSource Detail25916Source Record URL
354318319iChemical Technology USA IncSource URLSource DetailEBD30631Source Record URL
255381722BiosynthSource URLSource DetailW-108294Source Record URL
126673840ChemMolSource URLSource Detail49412489Source Record URL
316577278abcr GmbHSource URLSource DetailAB391048Source Record URL
373983719AmbinterSource URLSource DetailAmb22729700Source Record URL