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

Systemtic Name: 3-[[4-[cyclohexyl(methyl)amino]-6-propan-2-yl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[cyclohexyl(methyl)amino]-6-isopropyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[cyclohexyl(methyl)amino]-6-propan-2-yl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-[cyclohexyl(methyl)amino]-6-isopropyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C22H29N3O2S MolecularWeight: 399.54956

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N(C)C3CCCCC3

Isomeric SMILES

CC(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N(C)C3CCCCC3

InChI

InChI=1S/C22H29N3O2S/c1-15(2)19-13-20(25(3)18-10-5-4-6-11-18)24-22(23-19)28-14-16-8-7-9-17(12-16)21(26)27/h7-9,12-13,15,18H,4-6,10-11,14H2,1-3H3,(H,26,27)