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

Systemtic Name: 3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-[4-(4-methoxyphenyl)piperazino]-6-methyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C24H26N4O3S MolecularWeight: 450.55324

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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=C(C=C4)OC

Isomeric SMILES

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

InChI

InChI=1S/C24H26N4O3S/c1-17-14-22(26-24(25-17)32-16-18-4-3-5-19(15-18)23(29)30)28-12-10-27(11-13-28)20-6-8-21(31-2)9-7-20/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,30)