methyl 4-[[6-[4-(diphenylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 4-[[6-[4-(diphenylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[6-(4-benzhydrylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[4-(diphenylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(4-benzhydrylpiperazino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C29H28N6O4 MolecularWeight: 524.57042

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H28N6O4/c1-39-29(36)23-12-14-24(15-13-23)32-27-26(35(37)38)28(31-20-30-27)34-18-16-33(17-19-34)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,25H,16-19H2,1H3,(H,30,31,32)