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2,5-Dimethylpyrazine

PubChem CID: 31252

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Compound Synonyms 2,5-DIMETHYLPYRAZINE, 123-32-0, 2,5-Dimethyl pyrazine, Pyrazine, 2,5-dimethyl-, 2,5-Dimethyl-1,4-diazine, 2,5-Dimethylpiazine, NSC 49139, 2,5-Dimethylparadiazine, FEMA No. 3272, CCRIS 2929, 2,5-Dimethyl-pyrazine, Ketine, 2,5-Dimethylpyrazine (natural), UNII-V99Y0MUY1Q, EINECS 204-618-3, V99Y0MUY1Q, PYRAZINE,2,5-DIMETHYL, AI3-60303, pyrazine, 2,5-dimethyl, MFCD00006147, NSC-49139, DTXSID6047652, CHEBI:89762, 2,5-DIMETHYLPYRAZINE [FCC], 2,5-DIMETHYLPYRAZINE [FHFI], 2.5-dimethylpyrazine, 2,5Dimethylparadiazine, 2, 5-Dimethylpyrazine, Pyrazine, 2,5dimethyl, 2,5Dimethyl1,4diazine, SCHEMBL82304, 2,5-Dimethylpyrazine, 98%, CHEMBL94709, 2,5Dimethylpyrazine (natural), DTXCID4027652, FEMA 3272, WLN: T6N DNJ B1 E1, 2,5 and 2,6-dimethyl pyrazine, 2,5-Dimethylpyrazine (Standard), BCP08618, NSC49139, HY-34439R, 2,5-Dimethylpyrazine, >=98%, FG, AKOS003368403, CS-W019957, NCGC00184236-01, NCGC00184236-02, 2,5-Dimethylpyrazine, analytical standard, AC-10703, AS-17251, HY-34439, DB-003236, 2,5-Dimethylpyrazine (contains 2,6-isomer), D1526, D2171, NS00012335, S3108, EN300-20206, 2,5-dimethylpyrazine and 2,6-dimethylpyrazine, P19770, Q27161950, F0001-0364, Z104477264, 204-618-3, 25R
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 25.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Pyrazine and Piperazine alkaloids
Deep Smiles Ccnccnc6))C
Heavy Atom Count 8.0
Classyfire Class Diazines
Description 2,5-Dimethylpyrazine is used as flavouring additive and odorant in foods. It is found in asparagus, wheat bread, crispbread, swiss cheeses, black or green tea, soya, malt, raw shrimp and squid.
Scaffold Graph Node Level C1CNCCN1
Classyfire Subclass Pyrazines
Isotope Atom Count 0.0
Molecular Complexity 62.9
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q9UNA4
Iupac Name 2,5-dimethylpyrazine
Prediction Hob 1.0
Class Diazines
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 0.6
Superclass Organoheterocyclic compounds
Subclass Pyrazines
Gsk 4 400 Rule True
Molecular Formula C6H8N2
Scaffold Graph Node Bond Level c1cnccn1
Prediction Swissadme 0.0
Inchi Key LCZUOKDVTBMCMX-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs 0.913
Rotatable Bond Count 0.0
State Liquid
Logd 0.731
Synonyms 2, 5-Dimethylpyrazine, 2,5-Dimethyl pyrazine, 2,5-Dimethyl-1,4-diazine, 2,5-Dimethyl-pyrazine, 2,5-Dimethylparadiazine, 2,5-Dimethylpiazine, FEMA 3272, Pyrazine, 2,5-dimethyl-, PYRAZINE,2,5-DIMETHYL, 25-Dimethyl-pyrazine, PYRAZINE,2,5-dimethyl, 2,6-Dimethylpyrazine, 2,5-DMP, 2,5-dimethyl-pyrazine, 2,5-dimethylpyrazine, 25-dimethylpyrazine
Esol Class Very soluble
Functional Groups cnc
Compound Name 2,5-Dimethylpyrazine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 108.069
Formal Charge 0.0
Monoisotopic Mass 108.069
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 108.14
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
Esol -1.4623928
Inchi InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
Smiles CC1=CN=C(C=N1)C
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids, Amino acids and Peptides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Pyrazines
Np Classifier Superclass Tetramate alkaloids, Peptide alkaloids

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