2,5-Dimethyl-3-(3-methylbutyl)pyrazine
PubChem CID: 519564
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| Compound Synonyms | 18433-98-2, 2,5-dimethyl-3-(3-methylbutyl)pyrazine, isopentyldimethylpyrazine,2-isopentyl-3,6-dimethylpyrazine, Pyrazine, 2,5-dimethyl-3-(3-methylbutyl)-, 2-isopentyl-3,6-dimethylpyrazine, Pyrazine, 3-isopentyl-2,5-dimethyl-, 3-Isopentyl-2,5-dimethylpyrazine, 2,5-Dimethyl-3-isopentylpyrazine, 2,5-Dimethyl-3-isoamylpyrazine, 3-Isoamyl-2,5-dimethylpyrazine, 3-Isopentyl-2,5-dimethyl-pyrazine, 2,5-Dimethyl-3(3'-methylbutyl)pyrazine, 2-(3-Methylbutyl)-3,6-dimethylpyrazine, CHEMBL96244, SCHEMBL6130003, CHEBI:224373, 2-isopentyl-3,6-dimethyl pyrazine, HS-3533, NS00114094, EN300-6491197, Z1861997395 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCcncC)cnc6C)))))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Diazines |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-3-(3-methylbutyl)pyrazine |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | WWAYKGYKYHEINT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,5-Dimethyl-3-(3-methylbutyl)pyrazine, 2,5-dimethyl-3-(3-methylbutyl)-pyrazine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 2,5-Dimethyl-3-(3-methylbutyl)pyrazine |
| Kingdom | Organic compounds |
| Exact Mass | 178.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.27 |
| 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 |
| Inchi | InChI=1S/C11H18N2/c1-8(2)5-6-11-10(4)12-7-9(3)13-11/h7-8H,5-6H2,1-4H3 |
| Smiles | CC1=CN=C(C(=N1)CCC(C)C)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005