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

Systemtic Name: 3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-phenyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-[homoveratryl(methyl)amino]-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C29H29N3O4S MolecularWeight: 515.62326

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC1=CC(=C(C=C1)OC)OC)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CN(CCC1=CC(=C(C=C1)OC)OC)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C29H29N3O4S/c1-32(15-14-20-12-13-25(35-2)26(17-20)36-3)27-18-24(22-9-5-4-6-10-22)30-29(31-27)37-19-21-8-7-11-23(16-21)28(33)34/h4-13,16-18H,14-15,19H2,1-3H3,(H,33,34)