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

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-[(phenylmethyl)-pyridin-2-yl-amino]pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-[benzyl(2-pyridyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-[(phenylmethyl)-(2-pyridinyl)amino]-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[benzyl(2-pyridyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C27H26N6O4 MolecularWeight: 498.53314

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)[N+](=O)[O-]

InChI

InChI=1S/C27H26N6O4/c1-19(2)17-37-27(34)21-11-13-22(14-12-21)31-25-24(33(35)36)26(30-18-29-25)32(23-10-6-7-15-28-23)16-20-8-4-3-5-9-20/h3-15,18-19H,16-17H2,1-2H3,(H,29,30,31)