2-[4-[[furan-2-ylmethyl-(6-phenoxypyrimidin-4-yl)amino]methyl]phenyl]sulfanyl-2-methyl-propanoic acid

Systemtic Name: 2-[4-[[furan-2-ylmethyl-(6-phenoxypyrimidin-4-yl)amino]methyl]phenyl]sulfanyl-2-methyl-propanoic acid Openeye Name: 2-[4-[[2-furylmethyl-(6-phenoxypyrimidin-4-yl)amino]methyl]phenyl]sulfanyl-2-methyl-propanoic acid CAS Name: 2-[[4-[[2-furanylmethyl-(6-phenoxy-4-pyrimidinyl)amino]methyl]phenyl]thio]-2-methylpropanoic acid IUPAC Name: 2-[4-[[furan-2-ylmethyl-(6-phenoxypyrimidin-4-yl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid Traditional Name: 2-[[4-[[2-furfuryl-(6-phenoxypyrimidin-4-yl)amino]methyl]phenyl]thio]-2-methyl-propionic acid Formula: C26H25N3O4S MolecularWeight: 475.5594

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)O)SC1=CC=C(C=C1)CN(CC2=CC=CO2)C3=CC(=NC=N3)OC4=CC=CC=C4

Isomeric SMILES

CC(C)(C(=O)O)SC1=CC=C(C=C1)CN(CC2=CC=CO2)C3=CC(=NC=N3)OC4=CC=CC=C4

InChI

InChI=1S/C26H25N3O4S/c1-26(2,25(30)31)34-22-12-10-19(11-13-22)16-29(17-21-9-6-14-32-21)23-15-24(28-18-27-23)33-20-7-4-3-5-8-20/h3-15,18H,16-17H2,1-2H3,(H,30,31)