2-Ethyl-3,6-dimethylpyrazine
PubChem CID: 25916
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| Compound Synonyms | 3-Ethyl-2,5-dimethylpyrazine, 13360-65-1, 2-Ethyl-3,6-dimethylpyrazine, Pyrazine, 3-ethyl-2,5-dimethyl-, 2,5-DIMETHYL-3-ETHYLPYRAZINE, 3,6-cocoa pyrazine, G2FB13VLOG, 3,6-Dimethyl-2-ethylpyrazine, EINECS 236-417-1, 2E3,6DMP, DTXSID1065423, FEMA NO. 3149, 3,6-DIMETHYL-, UNII-G2FB13VLOG, 3-Ethyl-2,5-dimethylpyrazine, 2,5-Dimethyl-3-ethylpyrazine, 3,6-Dimethyl-2-ethylpyrazine, , CHEMBL95123, SCHEMBL160005, 2-ethyl-3,6-dimethyl pyrazine, DTXCID4034158, CHEBI:199156, Pyrazine, 2-ethyl-3,6-dimethyl, Pyrazine, 2-ethyl-3,?-dimethyl-, 2-Ethyl-3,5/6-dimethyl-Pyrazine, AKOS006271522, BS-14917, DB-117250, CS-0152557, NS00012398, F20894, Q27278651, 236-417-1 |
|---|---|
| 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 | CCcncC)cnc6C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Diazines |
| Description | Isolated from coffee. Constituent of numerous cooked foods. Organoleptic agent with nutty roasted odour. 3-Ethyl-2,5-dimethylpyrazine is found in tea, soft-necked garlic, and coffee and coffee 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 | 3-ethyl-2,5-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 | WHMWOHBXYIZFPF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-Ethyl-3,5/6-dimethyl-pyrazine, 2,5-Dimethyl-3-ethylpyrazine, Pyrazine, 3-ethyl-2,5-dimethyl-, 2E3,6DMP, 2-Ethyl-3,6-dimethylpyrazine, 2-ethyl-3,6-dimethylpyrazine, 3-ethyl-2,5-dimethyl-pyrazine, 3-ethyl-2,5-dimethylpyrazine, pyrazine, 3-ethyl-2,5-dimethyl- |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 2-Ethyl-3,6-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)9-5-6(2)10-8/h5H,4H2,1-3H3 |
| Smiles | CCC1=NC(=CN=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 Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 4. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 5. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 6. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699369 - 8. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245