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CHEBI:111395 - 2-(4-ethoxy-3-methoxyphenyl)-4-mercapto-3-(4-methoxyphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile

ChEBI IDCHEBI:111395
ChEBI Name2-(4-ethoxy-3-methoxyphenyl)-4-mercapto-3-(4-methoxyphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile
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FormulaC21H21N3O4S
Net Charge0
Average Mass411.483
Monoisotopic Mass411.12528
SMILESCCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-4-28-17-10-5-13(11-18(17)27-3)19-23-20(25)16(12-22)21(29)24(19)14-6-8-15(26-2)9-7-14/h5-11,19,29H,4H2,1-3H3,(H,23,25)
InChIKeyNJLLDFWHGQSEIE-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-(4-ethoxy-3-methoxyphenyl)-4-mercapto-3-(4-methoxyphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile (CHEBI:111395) is a methoxybenzenes (CHEBI:51683)
2-(4-ethoxy-3-methoxyphenyl)-4-mercapto-3-(4-methoxyphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile (CHEBI:111395) is a substituted aniline (CHEBI:48975)
Manual XrefsDatabases
LSM-22851LINCS