2,6-Dimethylpyrazine
PubChem CID: 7938
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| Compound Synonyms | 2,6-DIMETHYLPYRAZINE, 108-50-9, Pyrazine, 2,6-dimethyl-, 3,5-Dimethylpyrazine, 2,6-Dimethylpiazine, 2,6-Dimethylparadiazine, 2,6-Dimethyl-1,4-diazine, FEMA No. 3273, CCRIS 2930, 2,6-Dimethylpyrazine (natural), EINECS 203-589-4, N77Q72C9I3, DTXSID5047619, 2,6-DIMETHYLPYRAZINE [FCC], 2,6-DIMETHYLPYRAZINE [FHFI], UNII-N77Q72C9I3, MFCD00006148, 2,6 dimethylpyrazine, 2,6-dimethyl-pyrazine, 2,6-Dimethylpyrazine, 98%, SCHEMBL110425, 2,6-dioxaspiro[3,3]heptane, SCHEMBL7120213, DTXCID3027619, PYRAZINE, 2,6-DIMETHYL, CHEBI:89791, FEMA 3273, 2,6-Dimethylpyrazine, >=98%, FG, AKOS006220715, CS-W021530, HY-W040790, 2,6-Dimethylpyrazine, analytical standard, AC-23626, AS-14441, PD158374, DB-003244, D1527, NS00012336, 2,6-Dimethylpyrazine, natural (US), >=90%, EN300-105139, O10631, Q27161978, F0001-0172, InChI=1/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H, 203-589-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | Cccnccn6)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Diazines |
| Description | 2,6-dimethylpyrazine, also known as 2,5-dmp, is a member of the class of compounds known as pyrazines. Pyrazines 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. 2,6-dimethylpyrazine is soluble (in water) and a moderately basic compound (based on its pKa). 2,6-dimethylpyrazine is a cocoa, coffee, and roast beef tasting compound and can be found in a number of food items such as tea, mollusks, kohlrabi, and potato, which makes 2,6-dimethylpyrazine a potential biomarker for the consumption of these food products. 2,6-dimethylpyrazine can be found primarily in feces. 2,6-dimethylpyrazine exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethylpyrazine |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJFZAYHYIWGLNL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.959 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.269 |
| Synonyms | 2,6-Dimethyl-1,4-diazine, 2,6-Dimethyl-pyrazine, 2,6-Dimethylparadiazine, 2,6-Dimethylpiazine, 3,5-Dimethylpyrazine, FEMA 3273, 2,5-Dimethylpyrazine, 2,5-DMP, 2,6-dimethyl-pyrazine, 2,6-dimethylpyrazine, pyrazine,2,6-dimethyl |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | 2,6-Dimethylpyrazine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 108.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.069 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 108.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4056927999999997 |
| Inchi | InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3 |
| Smiles | CC1=CN=CC(=N1)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrazines |
| Np Classifier Superclass | Tetramate alkaloids, Peptide alkaloids |
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