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

Systemtic Name: 4-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-6-ethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-6-ethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-ethyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-ethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-ethyl-6-[homoveratryl(methyl)amino]pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C25H29N3O4S MolecularWeight: 467.58046

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)CCC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C25H29N3O4S/c1-5-20-15-23(28(2)13-12-17-8-11-21(31-3)22(14-17)32-4)27-25(26-20)33-16-18-6-9-19(10-7-18)24(29)30/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,29,30)