Pyrazine, 2-methoxy-5-(2-methylpropyl)-
PubChem CID: 118950
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| Compound Synonyms | Pyrazine, 2-methoxy-5-(2-methylpropyl)-, 2-Methoxy-5-(2-methylpropyl)pyrazine, 36330-05-9, DTXSID80885650, 2-Isobutyl-5-methoxypyrazine #, DTXCID801025015, NS00114095 |
|---|---|
| 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 | COccnccn6))CCC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-5-(2-methylpropyl)pyrazine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14N2O |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | UUQFBIDVEIWACK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-methoxy-5-(2-methylpropyl) pyrazine |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc |
| Compound Name | Pyrazine, 2-methoxy-5-(2-methylpropyl)- |
| Exact Mass | 166.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.111 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.22 |
| 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/C9H14N2O/c1-7(2)4-8-5-11-9(12-3)6-10-8/h5-7H,4H2,1-3H3 |
| Smiles | CC(C)CC1=CN=C(C=N1)OC |
| 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 Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748