5-[3-[cyclohexyl(methyl)amino]-3-oxidanylidene-propyl]-6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-olate

Systemtic Name: 5-[3-[cyclohexyl(methyl)amino]-3-oxidanylidene-propyl]-6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-5-[3-[cyclohexyl(methyl)amino]-3-oxo-propyl]-6-methyl-pyrimidin-4-olate CAS Name: 5-[3-[cyclohexyl(methyl)amino]-3-oxopropyl]-6-methyl-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-5-[3-[cyclohexyl(methyl)amino]-3-oxopropyl]-6-methylpyrimidin-4-olate Traditional Name: 2-(benzylthio)-5-[3-[cyclohexyl(methyl)amino]-3-keto-propyl]-6-methyl-pyrimidin-4-olate Formula: C22H28N3O2S- MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC2=CC=CC=C2)[O-])CCC(=O)N(C)C3CCCCC3

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC2=CC=CC=C2)[O-])CCC(=O)N(C)C3CCCCC3

InChI

InChI=1S/C22H29N3O2S/c1-16-19(13-14-20(26)25(2)18-11-7-4-8-12-18)21(27)24-22(23-16)28-15-17-9-5-3-6-10-17/h3,5-6,9-10,18H,4,7-8,11-15H2,1-2H3,(H,23,24,27)/p-1