3,5-Diethyl-2-methylpyrazine

  • GreenMolBD CID : 98
  • Molecular Formula : C9H14N2
  • Molecular Weight : 150.225
  • Exact Molecular Mass : 150.116
  • IUPAC Name : 3,5-diethyl-2-methylpyrazine
  • InChI : InChI=1S/C9H14N2/c1-4-8-6-10-7(3)9(5-2)11-8/h6H,4-5H2,1-3H3
  • InChI Key : MRWLZECVHMHMGI-UHFFFAOYSA-N
  • Canonical SMILES : CCC1=CN=C(C(=N1)CC)C
  • Isomeric SMILES : CCc1cnc(c(n1)CC)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
1.90976 25.78 0 2 11 2 6 6 4.5525 232.865 181.571 0.645117

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-20.701361 0.46 -5.014 -9.65241 -0.37471 4.639

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 0.872847 56396.3 0.0622421 Mild Strong Severe Non-Degradable 0.0994733 22.1066

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
3,5-DIETHYL-2-METHYLPYRAZINE
2-Methyl-3,5-diethylpyrazine
18138-05-1
Pyrazine, 3,5-diethyl-2-methyl-
Pyrazine, diethylmethyl-
2,6-Diethyl-3-methylpyrazine
2,6-Diethyl-5-methylpyrazine
3,5-DIETHYL-2-METHYL-PYRAZINE
UNII-7JG7NP41LF
AC1L1GBJ
7JG7NP41LF
SCHEMBL293166
3,5-diethyl-2-methyl pyrazine
CTK1B3745
FEMA 3916
DTXSID70171130
MRWLZECVHMHMGI-UHFFFAOYSA-N
ZINC2017409
AKOS006291469
HE032539
HE319762
KB-285423
Pyrazine, 3,5-diethyl-2-methyl- (8CI,9CI)
39723-60-9

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
3,5-Diethyl-2-methylpyrazine
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
355197559MuseChemSource URLSource DetailM084720Source Record URL
57310719NovoSeekSource URLSource Detail28906Source Record URL
348851014Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0369165Source Record URL
370013064AmbinterSource URLSource DetailAmb24084744Source Record URL
318050965iChemical Technology USA IncSource URLSource DetailEBD57371Source Record URL
3627659151717 CheMall CorporationSource URLSource DetailBG04451441Source Record URL
3603683461717 CheMall CorporationSource URLSource DetailBG07209634Source Record URL
3603685201717 CheMall CorporationSource URLSource DetailBG07209808Source Record URL
132574096AKos Consulting & SolutionsSource URLSource DetailAKOS006291469Source Record URL
162507859ChemTikSource URLSource DetailCTK1B3745Source Record URL
256342718ZINCSource URLSource DetailZINC2017409Source Record URL
104304012ABI ChemSource URLSource DetailAC1L1GBJSource Record URL
342637582Chem-Space.com DatabaseSource URLSource DetailCSC000088931Source Record URL
316605245ParchemSource URLSource Detail7349Source Record URL
196386875Nanjing KaimuboSource URLSource DetailKB-285423Source Record URL