2-methylpropyl 4-[[6-[(3-chloranyl-4-fluoranyl-phenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-[(3-chloranyl-4-fluoranyl-phenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(3-chloro-4-fluoro-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(3-chloro-4-fluoroanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(3-chloro-4-fluoro-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H19ClFN5O4 MolecularWeight: 459.858063

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H19ClFN5O4/c1-12(2)10-32-21(29)13-3-5-14(6-4-13)26-19-18(28(30)31)20(25-11-24-19)27-15-7-8-17(23)16(22)9-15/h3-9,11-12H,10H2,1-2H3,(H2,24,25,26,27)