2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-6-methyl-5-(phenylmethyl)pyrimidin-4-olate

Systemtic Name: 2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-6-methyl-5-(phenylmethyl)pyrimidin-4-olate Openeye Name: 2-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-5-benzyl-6-methyl-pyrimidin-4-olate CAS Name: 2-[[2-(1-azepanyl)-2-oxoethyl]thio]-6-methyl-5-(phenylmethyl)-4-pyrimidinolate IUPAC Name: 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-methylpyrimidin-4-olate Traditional Name: 2-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-5-benzyl-6-methyl-pyrimidin-4-olate Formula: C20H24N3O2S- MolecularWeight: 370.48846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC(=O)N2CCCCCC2)[O-])CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC(=O)N2CCCCCC2)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C20H25N3O2S/c1-15-17(13-16-9-5-4-6-10-16)19(25)22-20(21-15)26-14-18(24)23-11-7-2-3-8-12-23/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,21,22,25)/p-1