N-[6-azanyl-4-oxidanylidene-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-2-methyl-3-nitro-benzamide

Systemtic Name: N-[6-azanyl-4-oxidanylidene-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-2-methyl-3-nitro-benzamide Openeye Name: N-[6-amino-4-oxo-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-2-methyl-3-nitro-benzamide CAS Name: N-[6-amino-4-oxo-2-[2-(1-pyrrolidinyl)ethylthio]-1H-pyrimidin-5-yl]-2-methyl-3-nitrobenzamide IUPAC Name: N-[6-amino-4-oxo-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-2-methyl-3-nitrobenzamide Traditional Name: N-[6-amino-4-keto-2-(2-pyrrolidinoethylthio)-1H-pyrimidin-5-yl]-2-methyl-3-nitro-benzamide Formula: C18H22N6O4S MolecularWeight: 418.47008

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=C(NC(=NC2=O)SCCN3CCCC3)N

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=C(NC(=NC2=O)SCCN3CCCC3)N

InChI

InChI=1S/C18H22N6O4S/c1-11-12(5-4-6-13(11)24(27)28)16(25)20-14-15(19)21-18(22-17(14)26)29-10-9-23-7-2-3-8-23/h4-6H,2-3,7-10H2,1H3,(H,20,25)(H3,19,21,22,26)