Pyrazine, 2-methoxy-3-(4-methylpentyl)-
PubChem CID: 111647
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| Compound Synonyms | 2-Methoxy-3-(4-methylpentyl)pyrazine, 68844-95-1, Pyrazine, 2-methoxy-3-(4-methylpentyl)-, EINECS 272-442-4, DTXSID3071779, Pyrazine, 2-(4-methylpentyl)-3-methoxy, Pyrazine, 2-isohexyl-3-methoxy, 2-isohexyl-3-methoxypyrazine, CHEMBL94998, SCHEMBL5175641, DTXCID1046261, NS00020540, 272-442-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | COcnccnc6CCCCC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-3-(4-methylpentyl)pyrazine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18N2O |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | HQNJHPJFKOLFHC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-methoxy-3-pyrazine |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc |
| Compound Name | Pyrazine, 2-methoxy-3-(4-methylpentyl)- |
| Exact Mass | 194.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18N2O/c1-9(2)5-4-6-10-11(14-3)13-8-7-12-10/h7-9H,4-6H2,1-3H3 |
| Smiles | CC(C)CCCC1=NC=CN=C1OC |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279