butyl 4-[3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoylamino]benzoate

Systemtic Name: butyl 4-[3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoylamino]benzoate Openeye Name: butyl 4-[3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoylamino]benzoate CAS Name: 4-[[3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]-1-oxopropyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]benzoate Traditional Name: 4-[3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propanoylamino]benzoic acid butyl ester Formula: C21H27N3O3S MolecularWeight: 401.52238

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CCC2=C(N=C(N=C2C)SC)C

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CCC2=C(N=C(N=C2C)SC)C

InChI

InChI=1S/C21H27N3O3S/c1-5-6-13-27-20(26)16-7-9-17(10-8-16)24-19(25)12-11-18-14(2)22-21(28-4)23-15(18)3/h7-10H,5-6,11-13H2,1-4H3,(H,24,25)