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

Systemtic Name: 3-[[4-phenyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-phenyl-6-[4-(phenylmethyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-benzylpiperazino)-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C29H28N4O2S MolecularWeight: 496.62322

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=CC(=C5)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=CC(=C5)C(=O)O

InChI

InChI=1S/C29H28N4O2S/c34-28(35)25-13-7-10-23(18-25)21-36-29-30-26(24-11-5-2-6-12-24)19-27(31-29)33-16-14-32(15-17-33)20-22-8-3-1-4-9-22/h1-13,18-19H,14-17,20-21H2,(H,34,35)