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

Systemtic Name: 4-[[4-chloranyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(4-benzylpiperazin-1-yl)-6-chloro-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-chloro-6-[4-(phenylmethyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-(4-benzylpiperazino)-6-chloro-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C23H23ClN4O2S MolecularWeight: 454.97232

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=CC(=NC(=N3)SCC4=CC=C(C=C4)C(=O)O)Cl

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=CC(=NC(=N3)SCC4=CC=C(C=C4)C(=O)O)Cl

InChI

InChI=1S/C23H23ClN4O2S/c24-20-14-21(28-12-10-27(11-13-28)15-17-4-2-1-3-5-17)26-23(25-20)31-16-18-6-8-19(9-7-18)22(29)30/h1-9,14H,10-13,15-16H2,(H,29,30)