5-[(3,4-dimethylphenyl)methyl]-6-methyl-2-[(5-nitro-2-oxidanyl-phenyl)methylsulfanyl]-1H-pyrimidin-4-one

Systemtic Name: 5-[(3,4-dimethylphenyl)methyl]-6-methyl-2-[(5-nitro-2-oxidanyl-phenyl)methylsulfanyl]-1H-pyrimidin-4-one Openeye Name: 5-[(3,4-dimethylphenyl)methyl]-2-[(2-hydroxy-5-nitro-phenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one CAS Name: 5-[(3,4-dimethylphenyl)methyl]-2-[(2-hydroxy-5-nitrophenyl)methylthio]-6-methyl-1H-pyrimidin-4-one IUPAC Name: 5-[(3,4-dimethylphenyl)methyl]-2-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one Traditional Name: 5-(3,4-dimethylbenzyl)-2-[(2-hydroxy-5-nitro-benzyl)thio]-6-methyl-1H-pyrimidin-4-one Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CC2=C(NC(=NC2=O)SCC3=C(C=CC(=C3)[N+](=O)[O-])O)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)CC2=C(NC(=NC2=O)SCC3=C(C=CC(=C3)[N+](=O)[O-])O)C)C

InChI

InChI=1S/C21H21N3O4S/c1-12-4-5-15(8-13(12)2)9-18-14(3)22-21(23-20(18)26)29-11-16-10-17(24(27)28)6-7-19(16)25/h4-8,10,25H,9,11H2,1-3H3,(H,22,23,26)