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2-Methoxy-3-(1-methylpropyl)pyrazine

PubChem CID: 520098

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Compound Synonyms 24168-70-5, 2-sec-Butyl-3-methoxypyrazine, 2-(sec-Butyl)-3-methoxypyrazine, 2-Methoxy-3-(1-methylpropyl)pyrazine, 2-Methoxy-3-sec-butylpyrazine, 3-sec-Butyl-2-methoxypyrazine, 2-butan-2-yl-3-methoxypyrazine, Pyrazine, 2-methoxy-3-(1-methylpropyl)-, FEMA No. 3433, Pyrazine, 2-sec-butyl-3-methoxy-, 2-s-butyl-3-methoxypyrazine, 62UR370ONE, DTXSID0047082, EINECS 246-050-9, MFCD00006136, DTXCID8027082, Pyrazine, 2-methoxy, 3-sec-butyl, 2-(butan-2-yl)-3-methoxypyrazine, 2-Methoxy-3-(1-methyl-propyl) pyrazine, Pyrazine, 3-methoxy-2-(1-methylpropyl), (+/-)-2-METHOXY-3-(1-METHYLPROPYL)PYRAZINE, 2-METHOXY-3-(1-METHYLPROPYL)PYRAZINE [FHFI], UNII-62UR370ONE, SBMP, 2-Secbutyl-3-methoxypyrazine, CHEMBL94514, SCHEMBL424900, 2-Ethoxy-3-isopropyl pyrazine, 2-sec-Butyl-3-methoxy-pyrazine, FEMA 3433, QMQDJVIJVPEQHE-UHFFFAOYSA-, CHEBI:190129, Tox21_301823, AC1469, 2-Sec-Butyl-3-methoxypyrazine, 8CI, 2-sec-Butyl-3-methoxypyrazine, 99%, AKOS003381940, AKOS016843169, 3-TERT-BUTYL-2-METHOXYPYRAZINE, CS-W017856, HY-W017140, 2-methoxy-3-(1-methylpropyl) pyrazine, 2-methoxy-3-(1-methylpropyl)-pyrazine, NCGC00256160-01, AC-11164, DS-16595, SY015398, CAS-24168-70-5, DB-003286, DB-251648, B2959, NS00012050, 2-Methoxy-3-(1-methylpropyl)pyrazine, >=98%, FG, Q15635537, InChI=1/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3, 246-050-9
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 CCCcnccnc6OC))))))))C
Heavy Atom Count 12.0
Classyfire Class Diazines
Description Volatile component of many vegetables, e.g. asparagus, carrot, celery, cucumber, parsnip, bell peppers and pea, also in ginger, galbanum oil and white wine. Flavouring ingredient. 2-Methoxy-3-(1-methylpropyl)pyrazine is found in many foods, some of which are yellow bell pepper, green vegetables, fenugreek, and herbs and spices.
Scaffold Graph Node Level C1CNCCN1
Classyfire Subclass Pyrazines
Isotope Atom Count 0.0
Molecular Complexity 130.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-butan-2-yl-3-methoxypyrazine
Prediction Hob 1.0
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
Prediction Swissadme 1.0
Inchi Key QMQDJVIJVPEQHE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5555555555555556
Logs -1.707
Rotatable Bond Count 3.0
Logd 2.303
Synonyms 2-methoxy-3-(1-methyl-propyl) pyrazine, 2-Methoxy-3-(1-methylpropyl)-pyrazine, 2-Methoxy-3-sec-butylpyrazine, 2-Sec-butyl-3-methoxy-pyrazine, 2-sec-Butyl-3-Methoxypyrazine, 2-sec-Butyl-3-methoxypyrazine, 8CI, 3-sec-Butyl-2-methoxypyrazine, FEMA 3433, Pyrazine, 2-methoxy-3-(1-methylpropyl)-, pyrazine, 2-methoxy, 3-sec-butyl, Pyrazine, 2-sec-butyl-3-methoxy-, Pyrazine, 3-methoxy-2-(1-methylpropyl), 2-Methoxy-3-(1-methyl-propyl) pyrazine, 2-Sec-butyl-3-methoxypyrazine, 2-Sec-butyl-3-methoxypyrazine, 8ci, 3-Sec-butyl-2-methoxypyrazine, Pyrazine, 2-methoxy, 3-sec-butyl, 2-methoxy-3-(1-methylpropyl)pyrazine, 2-methoxy-3-sec-butyl-pyrazine, pyrazine,2-sec.butyl-3-methoxy, pyrazine-2-methoxy-3 (1-methyl propyl)
Esol Class Soluble
Functional Groups cOC, cnc
Compound Name 2-Methoxy-3-(1-methylpropyl)pyrazine
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
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 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.0568888
Inchi InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
Smiles CCC(C)C1=NC=CN=C1OC
Nring 1.0
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

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