1-[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]-3-phenyl-azepan-4-one

Systemtic Name: 1-[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]-3-phenyl-azepan-4-one Openeye Name: 1-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]-3-phenyl-azepan-4-one CAS Name: 1-[2-(4-chloroanilino)-5-nitro-4-pyrimidinyl]-3-phenyl-4-azepanone IUPAC Name: 1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-3-phenylazepan-4-one Traditional Name: 1-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]-3-phenyl-azepan-4-one Formula: C22H20ClN5O3 MolecularWeight: 437.8789

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)C(CN(C1)C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl)C4=CC=CC=C4

Isomeric SMILES

C1CC(=O)C(CN(C1)C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl)C4=CC=CC=C4

InChI

InChI=1S/C22H20ClN5O3/c23-16-8-10-17(11-9-16)25-22-24-13-19(28(30)31)21(26-22)27-12-4-7-20(29)18(14-27)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,18H,4,7,12,14H2,(H,24,25,26)