2,5-Dimethyl-3-(1-propenyl)pyrazine
PubChem CID: 5371955
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| Compound Synonyms | 2,5-Dimethyl-3-(1-propenyl)pyrazine, 2,5-dimethyl-3-[(E)-prop-1-enyl]pyrazine, SCHEMBL12408953, SCHEMBL20508936, 2,5-dimethyl-3-propenylpyrazine, CHEBI:193671, UPGLIDCBHZSEJE-SNAWJCMRSA-N, 2,5-Dimethyl-3-[(1E)-1-propenyl]pyrazine #, 2,5-dimethyl-3-[(1E)-prop-1-en-1-yl]pyrazine, Pyrazine, 2,5-dimethyl-3-(1-propenyl)-, (E)- |
|---|---|
| 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 | C/C=C/cncC)cnc6C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Diazines |
| Description | Maillard product. Constituent of roasted green tea. 2,5-Dimethyl-3-(1-propenyl)pyrazine is found in tea. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-3-[(E)-prop-1-enyl]pyrazine |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | UPGLIDCBHZSEJE-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,5-dimethyl-3-(1-propenyl)-pyrazine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, cnc |
| Compound Name | 2,5-Dimethyl-3-(1-propenyl)pyrazine |
| Kingdom | Organic compounds |
| Exact Mass | 148.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.1 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 148.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4-6H,1-3H3/b5-4+ |
| Smiles | C/C=C/C1=NC(=CN=C1C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| 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