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

Systemtic Name: 4-[[4-tert-butyl-6-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-tert-butyl-6-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-tert-butyl-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-tert-butyl-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-tert-butyl-6-[homoveratryl(methyl)amino]pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C27H33N3O4S MolecularWeight: 495.63362

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)CCC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C27H33N3O4S/c1-27(2,3)23-16-24(30(4)14-13-18-9-12-21(33-5)22(15-18)34-6)29-26(28-23)35-17-19-7-10-20(11-8-19)25(31)32/h7-12,15-16H,13-14,17H2,1-6H3,(H,31,32)