5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-6-methyl-pyrimidin-4-olate

Systemtic Name: 5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-6-methyl-pyrimidin-4-olate Openeye Name: 5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-6-methyl-pyrimidin-4-olate CAS Name: 5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[(2-fluorophenyl)methylthio]-6-methyl-4-pyrimidinolate IUPAC Name: 5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-olate Traditional Name: 2-[(2-fluorobenzyl)thio]-5-[2-keto-2-(piperonylamino)ethyl]-6-methyl-pyrimidin-4-olate Formula: C22H19FN3O4S- MolecularWeight: 440.467363

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC2=CC=CC=C2F)[O-])CC(=O)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC2=CC=CC=C2F)[O-])CC(=O)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H20FN3O4S/c1-13-16(9-20(27)24-10-14-6-7-18-19(8-14)30-12-29-18)21(28)26-22(25-13)31-11-15-4-2-3-5-17(15)23/h2-8H,9-12H2,1H3,(H,24,27)(H,25,26,28)/p-1