4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-tert-butyl-6-(diethylamino)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H27N3O2S MolecularWeight: 373.51228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=NC(=NC(=C1)C(C)(C)C)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCN(CC)C1=NC(=NC(=C1)C(C)(C)C)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C20H27N3O2S/c1-6-23(7-2)17-12-16(20(3,4)5)21-19(22-17)26-13-14-8-10-15(11-9-14)18(24)25/h8-12H,6-7,13H2,1-5H3,(H,24,25)