2-Ethyl-5-methylpyrazine
PubChem CID: 25915
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| Compound Synonyms | 2-ETHYL-5-METHYLPYRAZINE, 13360-64-0, Pyrazine, 2-ethyl-5-methyl-, 2-Methyl-5-ethylpyrazine, 2-Ethyl-5-methyl pyrazine, FEMA No. 3154, 2,5-Methylethylpyrazine, BRN 0956719, 5-ethyl-2-methylpyrazine, EINECS 236-416-6, AI3-34443, W41R8X574D, 2-Ethyl-5-methyl-pyrazine, 2-Ethyl-5-methylpyrazine, 9CI, 8CI, Pyrazine, 5-ethyl-2-methyl, DTXSID6065422, FEMA 3154, 5-METHYL-2-ETHYLPYRAZINE, CHEBI:141542, ETHYL-5-METHYLPYRAZINE, 2-, 2-ETHYL-5-METHYLPYRAZINE [FHFI], 2-Ethyl-5-methylpyrazine(contains 2-Ethyl-6-methylpyrazine), UNII-W41R8X574D, CHEMBL94558, SCHEMBL110053, DTXCID9034157, MFCD09039261, AKOS006272101, AS-50066, NS00021609, E78081, Q27292273, 236-416-6 |
|---|---|
| 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 | CCccnccn6))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Diazines |
| Description | 2-ethyl-5-methylpyrazine, 9ci, 8ci, also known as 2,5-methylethylpyrazine or fema 3154, 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-ethyl-5-methylpyrazine, 9ci, 8ci is soluble (in water) and a moderately basic compound (based on its pKa). 2-ethyl-5-methylpyrazine, 9ci, 8ci is a sweet, bean, and coffee tasting compound and can be found in a number of food items such as cereals and cereal products, fenugreek, coffee and coffee products, and tea, which makes 2-ethyl-5-methylpyrazine, 9ci, 8ci a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.0 |
| 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-5-methylpyrazine |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXCKCFJIKRGXMM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,5-Methylethylpyrazine, 2-Ethyl-5-methyl-pyrazine, 2-Methyl-5-ethylpyrazine, FEMA 3154, 2-Ethyl-5-methyl pyrazine, 5-Ethyl-2-methylpyrazine, Pyrazine, 5-ethyl-2-methyl, 2-ethyl-5-methylpyrazine, 2-methyl-5-ethylpyrazine |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | 2-Ethyl-5-methylpyrazine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 122.17 |
| 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 | -1.6673935333333332 |
| Inchi | InChI=1S/C7H10N2/c1-3-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3 |
| Smiles | CCC1=NC=C(N=C1)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 Benincasa Hispida (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 5. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:ISBN:9788172362300 - 6. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 7. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699369