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

Systemtic Name: 3-[[4-[cyclohexyl(methyl)amino]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[cyclohexyl(methyl)amino]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[cyclohexyl(methyl)amino]-6-phenyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-[cyclohexyl(methyl)amino]-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C25H27N3O2S MolecularWeight: 433.56578

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCCCC1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CN(C1CCCCC1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C25H27N3O2S/c1-28(21-13-6-3-7-14-21)23-16-22(19-10-4-2-5-11-19)26-25(27-23)31-17-18-9-8-12-20(15-18)24(29)30/h2,4-5,8-12,15-16,21H,3,6-7,13-14,17H2,1H3,(H,29,30)