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

Systemtic Name: 4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-[4-(2-chlorophenyl)-1-piperazinyl]-6-phenyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-[4-(2-chlorophenyl)piperazino]-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C28H25ClN4O2S MolecularWeight: 517.0417

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2Cl)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=C(C=C5)C(=O)O

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2Cl)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C28H25ClN4O2S/c29-23-8-4-5-9-25(23)32-14-16-33(17-15-32)26-18-24(21-6-2-1-3-7-21)30-28(31-26)36-19-20-10-12-22(13-11-20)27(34)35/h1-13,18H,14-17,19H2,(H,34,35)