4-[[furan-2-ylmethyl-[5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid

Systemtic Name: 4-[[furan-2-ylmethyl-[5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]methyl]benzoic acid Openeye Name: 4-[[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]-(2-furylmethyl)amino]methyl]benzoic acid CAS Name: 4-[[2-furanylmethyl-[5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]methyl]benzoic acid Traditional Name: 4-[[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]-(2-furfuryl)amino]methyl]benzoic acid Formula: C24H21N5O5 MolecularWeight: 459.45404

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C(=NC=N2)N(CC3=CC=C(C=C3)C(=O)O)CC4=CC=CO4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C(=NC=N2)N(CC3=CC=C(C=C3)C(=O)O)CC4=CC=CO4)[N+](=O)[O-]

InChI

InChI=1S/C24H21N5O5/c30-24(31)19-10-8-18(9-11-19)14-28(15-20-7-4-12-34-20)23-21(29(32)33)22(26-16-27-23)25-13-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H,30,31)(H,25,26,27)