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

Systemtic Name: 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-yl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-[cyclohexyl(methyl)amino]-6-isopropyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-[cyclohexyl(methyl)amino]-6-propan-2-yl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[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=C(C=C2)C(=O)O)N(C)C3CCCCC3

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O2S/c1-15(2)19-13-20(25(3)18-7-5-4-6-8-18)24-22(23-19)28-14-16-9-11-17(12-10-16)21(26)27/h9-13,15,18H,4-8,14H2,1-3H3,(H,26,27)