3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[4-(2-chlorophenyl)-1-piperazinyl]-6-methyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-[4-(2-chlorophenyl)piperazino]-6-methyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C23H23ClN4O2S MolecularWeight: 454.97232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)C4=CC=CC=C4Cl

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)C4=CC=CC=C4Cl

InChI

InChI=1S/C23H23ClN4O2S/c1-16-13-21(28-11-9-27(10-12-28)20-8-3-2-7-19(20)24)26-23(25-16)31-15-17-5-4-6-18(14-17)22(29)30/h2-8,13-14H,9-12,15H2,1H3,(H,29,30)