5-[(4-methoxy-3-nitro-phenyl)methyl]-6-methyl-2-(phenylmethylsulfanyl)-1H-pyrimidin-4-one

Systemtic Name: 5-[(4-methoxy-3-nitro-phenyl)methyl]-6-methyl-2-(phenylmethylsulfanyl)-1H-pyrimidin-4-one Openeye Name: 2-benzylsulfanyl-5-[(4-methoxy-3-nitro-phenyl)methyl]-6-methyl-1H-pyrimidin-4-one CAS Name: 5-[(4-methoxy-3-nitrophenyl)methyl]-6-methyl-2-(phenylmethylthio)-1H-pyrimidin-4-one IUPAC Name: 2-benzylsulfanyl-5-[(4-methoxy-3-nitrophenyl)methyl]-6-methyl-1H-pyrimidin-4-one Traditional Name: 2-(benzylthio)-5-(4-methoxy-3-nitro-benzyl)-6-methyl-1H-pyrimidin-4-one Formula: C20H19N3O4S MolecularWeight: 397.44756

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N=C(N1)SCC2=CC=CC=C2)CC3=CC(=C(C=C3)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=O)N=C(N1)SCC2=CC=CC=C2)CC3=CC(=C(C=C3)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O4S/c1-13-16(10-15-8-9-18(27-2)17(11-15)23(25)26)19(24)22-20(21-13)28-12-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,21,22,24)