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

Systemtic Name: 3-[[4-(methoxymethyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(methoxymethyl)-6-(2-methyl-1-piperidyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(methoxymethyl)-6-(2-methyl-1-piperidinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(methoxymethyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(methoxymethyl)-6-(2-methylpiperidino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O3S/c1-14-6-3-4-9-23(14)18-11-17(12-26-2)21-20(22-18)27-13-15-7-5-8-16(10-15)19(24)25/h5,7-8,10-11,14H,3-4,6,9,12-13H2,1-2H3,(H,24,25)