4-[4-[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]piperazin-1-yl]benzenecarbonitrile

Systemtic Name: 4-[4-[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]piperazin-1-yl]benzenecarbonitrile Openeye Name: 4-[4-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]piperazin-1-yl]benzonitrile CAS Name: 4-[4-[2-(4-chloroanilino)-5-nitro-4-pyrimidinyl]-1-piperazinyl]benzonitrile IUPAC Name: 4-[4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]benzonitrile Traditional Name: 4-[4-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]piperazino]benzonitrile Formula: C21H18ClN7O2 MolecularWeight: 435.86632

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=C(C=C2)C#N)C3=NC(=NC=C3[N+](=O)[O-])NC4=CC=C(C=C4)Cl

Isomeric SMILES

C1CN(CCN1C2=CC=C(C=C2)C#N)C3=NC(=NC=C3[N+](=O)[O-])NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H18ClN7O2/c22-16-3-5-17(6-4-16)25-21-24-14-19(29(30)31)20(26-21)28-11-9-27(10-12-28)18-7-1-15(13-23)2-8-18/h1-8,14H,9-12H2,(H,24,25,26)