2-(2-Hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine
PubChem CID: 585936
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| Compound Synonyms | 2-(2-Hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine, SCHEMBL9465947, NS00113816, 1-Phenyl-2-(3,5,6-trimethyl-2-pyrazinyl)ethanol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | CcncC)cnc6CCcccccc6))))))O)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | C1CCC(CCC2CNCCN2)CC1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenyl-2-(3,5,6-trimethylpyrazin-2-yl)ethanol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18N2O |
| Scaffold Graph Node Bond Level | c1ccc(CCc2cnccn2)cc1 |
| Inchi Key | LOVSABZZXLEOGD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-(2-hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine |
| Esol Class | Soluble |
| Functional Groups | CO, cnc |
| Compound Name | 2-(2-Hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine |
| Exact Mass | 242.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18N2O/c1-10-11(2)17-14(12(3)16-10)9-15(18)13-7-5-4-6-8-13/h4-8,15,18H,9H2,1-3H3 |
| Smiles | CC1=C(N=C(C(=N1)C)CC(C2=CC=CC=C2)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tetramate alkaloids, Peptide alkaloids |
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