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

Systemtic Name: 6-methyl-2-(3-methylbutylsulfanyl)-5-[(2-methyl-5-nitro-phenyl)methyl]-1H-pyrimidin-4-one Openeye Name: 2-isopentylsulfanyl-6-methyl-5-[(2-methyl-5-nitro-phenyl)methyl]-1H-pyrimidin-4-one CAS Name: 6-methyl-2-(3-methylbutylthio)-5-[(2-methyl-5-nitrophenyl)methyl]-1H-pyrimidin-4-one IUPAC Name: 6-methyl-2-(3-methylbutylsulfanyl)-5-[(2-methyl-5-nitrophenyl)methyl]-1H-pyrimidin-4-one Traditional Name: 2-(isoamylthio)-6-methyl-5-(2-methyl-5-nitro-benzyl)-1H-pyrimidin-4-one Formula: C18H23N3O3S MolecularWeight: 361.45852

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])CC2=C(NC(=NC2=O)SCCC(C)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])CC2=C(NC(=NC2=O)SCCC(C)C)C

InChI

InChI=1S/C18H23N3O3S/c1-11(2)7-8-25-18-19-13(4)16(17(22)20-18)10-14-9-15(21(23)24)6-5-12(14)3/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,20,22)