2-Ethyl-3,5-dimethylpyrazine
PubChem CID: 26334
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| Compound Synonyms | 2-ETHYL-3,5-DIMETHYLPYRAZINE, 13925-07-0, 3,5-Dimethyl-2-ethylpyrazine, Pyrazine, 2-ethyl-3,5-dimethyl-, 27043-05-6, 3-Ethyl-2,6-dimethylpyrazine, 2,6-Dimethyl-3-ethylpyrazine, 55031-15-7, FEMA 3150, 2-Ethyl-3,5-dimethyl pyrazine, 2-Ethyl-3,5(6)-dimethylpyrazine, Pyrazine, 2,6-dimethyl-3-ethyl-, 3,5-cocoa pyrazine, FEMA No. 3149, Pyrazine, 3,5-dimethyl-2-ethyl-, EINECS 237-694-1, UNII-R182EY5L8C, BRN 0636984, R182EY5L8C, Pyrazine, 3-ethyl-2,6-dimethyl, 2-Ethyl-3,5(6)-dimethyl-pyrazine, 2,6-Dimethyl-3-ethyl-Pyrazine, 3,5-Dimethyl-2-ethyl-Pyrazine, DTXSID7065679, FEMA NO. 3150, 5-23-05-00440 (Beilstein Handbook Reference), ETHYL-2,6-DIMETHYLPYRAZINE, 3-, 3-ETHYL-2,6-DIMETHYLPYRAZINE [FHFI], 2-Ethyl-3,5-dimethylpyrazine (contains 2-Ethyl-3,6-dimethylpyrazine), 2-Ethyl-3,5(or 3,6)-dimethylpyrazine, MFCD29918847, starbld0003492, MLS000517293, SCHEMBL108874, CHEMBL328856, DTXCID5034515, CHEBI:193645, 2-Ethyl-3(5or6)-dimethylpyrazine, MFCD00047392, AKOS015899029, FE30669, AS-50065, FE165938, SMR000127410, DB-003267, DB-047143, CS-0018028, E1424, NS00012399, O10767, 2-ethyl-3,5(6)-dimethyl-pyrazine, AldrichCPR, Q27287651, 237-694-1 |
|---|---|
| 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 | CCcnccnc6C)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Diazines |
| Description | Isolated from coffee aromaand is) also present in raw asparagus, wheat bread, other breads, smoked fatty fish, roast chicken, roast beef, lamb and mutton liver, black tea, hydrolyzed soy protein and other foods. Organoleptic agent. Flavouring agent. 2-Ethyl-3,5-dimethylpyrazine is found in many foods, some of which are animal foods, coffee and coffee products, tea, and cereals and cereal products. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| 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-ethyl-3,5-dimethylpyrazine |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZBCTZLGKSYRSF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-Ethyl-3,5-dimethyl pyrazine, 2-Ethyl-3,5-dimethyl-pyrazine, 2-Ethyl-3,5(6)-dimethyl-pyrazine, 2,6-Dimethyl-3-ethyl-pyrazine, 2,6-Dimethyl-3-ethylpyrazine, 3-Ethyl-2,6-dimethylpyrazine, 3,5-Dimethyl-2-ethyl-pyrazine, 3,5-Dimethyl-2-ethylpyrazine, FEMA 3150, Pyrazine, 2-ethyl-3,5-dimethyl-, Pyrazine, 2,6-dimethyl-3-ethyl-, Pyrazine, 3-ethyl-2,6-dimethyl, Pyrazine, 3,5-dimethyl-2-ethyl-, 2-ethyl-3,5-dimethyl pyrazine, 2-ethyl-3,5-dimethyl-pyrazine, 2-ethyl-3,5-dimethylpyrazine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 2-Ethyl-3,5-dimethylpyrazine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.1 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.19 |
| 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 | -2.0200275999999997 |
| Inchi | InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 |
| Smiles | CCC1=NC=C(N=C1C)C |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 3. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699369