[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate CAS Name: 3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]propanoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate Traditional Name: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propionic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C21H24N4O3S MolecularWeight: 412.50526

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

InChI

InChI=1S/C21H24N4O3S/c1-15-18(16(2)24-21(23-15)29-3)10-11-20(27)28-14-19(26)25(13-7-12-22)17-8-5-4-6-9-17/h4-6,8-9H,7,10-11,13-14H2,1-3H3