6-azanyl-5-[1-(4-methoxyphenyl)-2-nitro-ethyl]-2-(phenylmethylsulfanyl)-1H-pyrimidin-4-one

Systemtic Name: 6-azanyl-5-[1-(4-methoxyphenyl)-2-nitro-ethyl]-2-(phenylmethylsulfanyl)-1H-pyrimidin-4-one Openeye Name: 6-amino-2-benzylsulfanyl-5-[1-(4-methoxyphenyl)-2-nitro-ethyl]-1H-pyrimidin-4-one CAS Name: 6-amino-5-[1-(4-methoxyphenyl)-2-nitroethyl]-2-(phenylmethylthio)-1H-pyrimidin-4-one IUPAC Name: 6-amino-2-benzylsulfanyl-5-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-pyrimidin-4-one Traditional Name: 6-amino-2-(benzylthio)-5-[1-(4-methoxyphenyl)-2-nitro-ethyl]-1H-pyrimidin-4-one Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(C[N+](=O)[O-])C2=C(NC(=NC2=O)SCC3=CC=CC=C3)N

Isomeric SMILES

COC1=CC=C(C=C1)C(C[N+](=O)[O-])C2=C(NC(=NC2=O)SCC3=CC=CC=C3)N

InChI

InChI=1S/C20H20N4O4S/c1-28-15-9-7-14(8-10-15)16(11-24(26)27)17-18(21)22-20(23-19(17)25)29-12-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H3,21,22,23,25)