3-[[4-[cyclohexyl(methyl)amino]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-[cyclohexyl(methyl)amino]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[cyclohexyl(methyl)amino]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[cyclohexyl(methyl)amino]-6-methyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[cyclohexyl(methyl)amino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-[cyclohexyl(methyl)amino]-6-methyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H25N3O2S MolecularWeight: 371.4964

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N(C)C3CCCCC3

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N(C)C3CCCCC3

InChI

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