3-Isopropyl-2-methoxy-5-methylpyrazine
PubChem CID: 15590168
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| Compound Synonyms | 3-Isopropyl-2-methoxy-5-methylpyrazine, 32021-41-3, 2-methoxy-5-methyl-3-propan-2-ylpyrazine, 2-methoxy-5-methyl-3-(propan-2-yl)pyrazine, CHEMBL328943, SCHEMBL2554455, DTXSID10575259, CHEBI:172421, NCKFIUKGRGDXBF-UHFFFAOYSA-N, AKOS006370457, 5-Methyl-3-isopropyl-2-methoxypyrazine, 2-Methoxy-5-methyl-3-(1-methylethyl)pyrazine, 9CI |
|---|---|
| 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 | COcnccnc6CC)C))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-5-methyl-3-propan-2-ylpyrazine |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14N2O |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | NCKFIUKGRGDXBF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Methoxy-5-methyl-3-(1-methylethyl)pyrazine, 9ci, 5-Methyl-3-isopropyl-2-methoxypyrazine, 2-methoxy-3-isopropyl-5-methylpyrazine |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc |
| Compound Name | 3-Isopropyl-2-methoxy-5-methylpyrazine |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14N2O/c1-6(2)8-9(12-4)10-5-7(3)11-8/h5-6H,1-4H3 |
| Smiles | CC1=CN=C(C(=N1)C(C)C)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxypyrazines |
| Np Classifier Superclass | Tetramate alkaloids, Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700019