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

Systemtic Name: 6-methyl-5-[3-oxidanylidene-3-(3-propan-2-yloxypropylamino)propyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-5-[3-(3-isopropoxypropylamino)-3-oxo-propyl]-6-methyl-pyrimidin-4-olate CAS Name: 6-methyl-5-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-6-methyl-5-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]pyrimidin-4-olate Traditional Name: 2-(benzylthio)-5-[3-(3-isopropoxypropylamino)-3-keto-propyl]-6-methyl-pyrimidin-4-olate Formula: C21H28N3O3S- MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O3S/c1-15(2)27-13-7-12-22-19(25)11-10-18-16(3)23-21(24-20(18)26)28-14-17-8-5-4-6-9-17/h4-6,8-9,15H,7,10-14H2,1-3H3,(H,22,25)(H,23,24,26)/p-1