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

Systemtic Name: 3-[[4-ethyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-ethyl-6-(2-methyl-1-piperidyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-ethyl-6-(2-methyl-1-piperidinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-ethyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-ethyl-6-(2-methylpiperidino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H25N3O2S MolecularWeight: 371.4964

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCCCC3C

Isomeric SMILES

CCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCCCC3C

InChI

InChI=1S/C20H25N3O2S/c1-3-17-12-18(23-10-5-4-7-14(23)2)22-20(21-17)26-13-15-8-6-9-16(11-15)19(24)25/h6,8-9,11-12,14H,3-5,7,10,13H2,1-2H3,(H,24,25)