2-methylpropyl 4-[[5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(4-benzyl-1-piperidyl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(4-benzylpiperidino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C27H31N5O4 MolecularWeight: 489.56614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H31N5O4/c1-19(2)17-36-27(33)22-8-10-23(11-9-22)30-25-24(32(34)35)26(29-18-28-25)31-14-12-21(13-15-31)16-20-6-4-3-5-7-20/h3-11,18-19,21H,12-17H2,1-2H3,(H,28,29,30)