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

Systemtic Name: ethyl 4-[[5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C25H27N5O4 MolecularWeight: 461.51298

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27N5O4/c1-2-34-25(31)20-8-10-21(11-9-20)28-23-22(30(32)33)24(27-17-26-23)29-14-12-19(13-15-29)16-18-6-4-3-5-7-18/h3-11,17,19H,2,12-16H2,1H3,(H,26,27,28)