[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate

Systemtic Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate Openeye Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-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-[4-(4-nitrophenyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-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-keto-2-[4-(4-nitrophenyl)piperazino]ethyl] ester Formula: C22H27N5O5S MolecularWeight: 473.54528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H27N5O5S/c1-15-19(16(2)24-22(23-15)33-3)8-9-21(29)32-14-20(28)26-12-10-25(11-13-26)17-4-6-18(7-5-17)27(30)31/h4-7H,8-14H2,1-3H3