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

Systemtic Name: 4-[[4-chloranyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-chloro-6-(4-methyl-1-piperazinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-chloro-6-(4-methylpiperazino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C17H19ClN4O2S MolecularWeight: 378.87636

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=CC(=NC(=N2)SCC3=CC=C(C=C3)C(=O)O)Cl

Isomeric SMILES

CN1CCN(CC1)C2=CC(=NC(=N2)SCC3=CC=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C17H19ClN4O2S/c1-21-6-8-22(9-7-21)15-10-14(18)19-17(20-15)25-11-12-2-4-13(5-3-12)16(23)24/h2-5,10H,6-9,11H2,1H3,(H,23,24)