3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-tert-butyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-tert-butyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-tert-butyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-tert-butyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-tert-butyl-6-(4-piperonylpiperazino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C28H32N4O4S MolecularWeight: 520.64308

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C28H32N4O4S/c1-28(2,3)24-15-25(30-27(29-24)37-17-20-5-4-6-21(13-20)26(33)34)32-11-9-31(10-12-32)16-19-7-8-22-23(14-19)36-18-35-22/h4-8,13-15H,9-12,16-18H2,1-3H3,(H,33,34)