3-[[4-(2-methylpiperidin-1-yl)-6-propan-2-yl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-(2-methylpiperidin-1-yl)-6-propan-2-yl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-isopropyl-6-(2-methyl-1-piperidyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(2-methyl-1-piperidinyl)-6-propan-2-yl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(2-methylpiperidin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-isopropyl-6-(2-methylpiperidino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C21H27N3O2S MolecularWeight: 385.52298

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1C2=NC(=NC(=C2)C(C)C)SCC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC1CCCCN1C2=NC(=NC(=C2)C(C)C)SCC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C21H27N3O2S/c1-14(2)18-12-19(24-10-5-4-7-15(24)3)23-21(22-18)27-13-16-8-6-9-17(11-16)20(25)26/h6,8-9,11-12,14-15H,4-5,7,10,13H2,1-3H3,(H,25,26)