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

Systemtic Name: 5-[(2-methoxy-5-nitro-phenyl)methyl]-6-methyl-2-(3-methylbutylsulfanyl)-1H-pyrimidin-4-one Openeye Name: 2-isopentylsulfanyl-5-[(2-methoxy-5-nitro-phenyl)methyl]-6-methyl-1H-pyrimidin-4-one CAS Name: 5-[(2-methoxy-5-nitrophenyl)methyl]-6-methyl-2-(3-methylbutylthio)-1H-pyrimidin-4-one IUPAC Name: 5-[(2-methoxy-5-nitrophenyl)methyl]-6-methyl-2-(3-methylbutylsulfanyl)-1H-pyrimidin-4-one Traditional Name: 2-(isoamylthio)-5-(2-methoxy-5-nitro-benzyl)-6-methyl-1H-pyrimidin-4-one Formula: C18H23N3O4S MolecularWeight: 377.45792

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N=C(N1)SCCC(C)C)CC2=C(C=CC(=C2)[N+](=O)[O-])OC

Isomeric SMILES

CC1=C(C(=O)N=C(N1)SCCC(C)C)CC2=C(C=CC(=C2)[N+](=O)[O-])OC

InChI

InChI=1S/C18H23N3O4S/c1-11(2)7-8-26-18-19-12(3)15(17(22)20-18)10-13-9-14(21(23)24)5-6-16(13)25-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,20,22)