5-[[4-tert-butyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

Systemtic Name: 5-[[4-tert-butyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid Openeye Name: 5-[[4-(4-benzylpiperazin-1-yl)-6-tert-butyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid CAS Name: 5-[[[4-tert-butyl-6-[4-(phenylmethyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]-2-furancarboxylic acid IUPAC Name: 5-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid Traditional Name: 5-[[[4-(4-benzylpiperazino)-6-tert-butyl-pyrimidin-2-yl]thio]methyl]-2-furoic acid Formula: C25H30N4O3S MolecularWeight: 466.5957

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=C(O2)C(=O)O)N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=C(O2)C(=O)O)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H30N4O3S/c1-25(2,3)21-15-22(27-24(26-21)33-17-19-9-10-20(32-19)23(30)31)29-13-11-28(12-14-29)16-18-7-5-4-6-8-18/h4-10,15H,11-14,16-17H2,1-3H3,(H,30,31)