5-[[4-(4-methylpiperazin-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

Systemtic Name: 5-[[4-(4-methylpiperazin-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid Openeye Name: 5-[[4-(4-methylpiperazin-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid CAS Name: 5-[[[4-(4-methyl-1-piperazinyl)-6-phenyl-2-pyrimidinyl]thio]methyl]-2-furancarboxylic acid IUPAC Name: 5-[[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid Traditional Name: 5-[[[4-(4-methylpiperazino)-6-phenyl-pyrimidin-2-yl]thio]methyl]-2-furoic acid Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=C(O4)C(=O)O

Isomeric SMILES

CN1CCN(CC1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=C(O4)C(=O)O

InChI

InChI=1S/C21H22N4O3S/c1-24-9-11-25(12-10-24)19-13-17(15-5-3-2-4-6-15)22-21(23-19)29-14-16-7-8-18(28-16)20(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)