5-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxidanylidene-ethyl]-6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-olate

Systemtic Name: 5-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxidanylidene-ethyl]-6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-5-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-ethyl]-6-methyl-pyrimidin-4-olate CAS Name: 5-[2-[2-(1-cyclohexenyl)ethylamino]-2-oxoethyl]-6-methyl-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-5-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-6-methylpyrimidin-4-olate Traditional Name: 2-(benzylthio)-5-[2-[2-(cyclohexen-1-yl)ethylamino]-2-keto-ethyl]-6-methyl-pyrimidin-4-olate Formula: C22H26N3O2S- MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC2=CC=CC=C2)[O-])CC(=O)NCCC3=CCCCC3

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC2=CC=CC=C2)[O-])CC(=O)NCCC3=CCCCC3

InChI

InChI=1S/C22H27N3O2S/c1-16-19(14-20(26)23-13-12-17-8-4-2-5-9-17)21(27)25-22(24-16)28-15-18-10-6-3-7-11-18/h3,6-8,10-11H,2,4-5,9,12-15H2,1H3,(H,23,26)(H,24,25,27)/p-1