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

Systemtic Name: 3-[[4-[methyl-(phenylmethyl)amino]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[benzyl(methyl)amino]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[methyl-(phenylmethyl)amino]-6-phenyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-[benzyl(methyl)amino]-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C26H23N3O2S MolecularWeight: 441.54472

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CC=C1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CN(CC1=CC=CC=C1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C26H23N3O2S/c1-29(17-19-9-4-2-5-10-19)24-16-23(21-12-6-3-7-13-21)27-26(28-24)32-18-20-11-8-14-22(15-20)25(30)31/h2-16H,17-18H2,1H3,(H,30,31)