(phenylmethyl) 4-[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]piperazine-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]piperazine-1-carboxylate Openeye Name: benzyl 4-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]piperazine-1-carboxylate CAS Name: 4-[2-(4-chloroanilino)-5-nitro-4-pyrimidinyl]-1-piperazinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate Traditional Name: 4-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]piperazine-1-carboxylic acid benzyl ester Formula: C22H21ClN6O4 MolecularWeight: 468.89294

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C22H21ClN6O4/c23-17-6-8-18(9-7-17)25-21-24-14-19(29(31)32)20(26-21)27-10-12-28(13-11-27)22(30)33-15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,24,25,26)