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

Systemtic Name: 2-methylpropyl 4-[[6-[(5-chloranyl-2-methyl-phenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(5-chloro-2-methyl-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(5-chloro-2-methylanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(5-chloro-2-methyl-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C22H22ClN5O4 MolecularWeight: 455.89418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OCC(C)C

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OCC(C)C

InChI

InChI=1S/C22H22ClN5O4/c1-13(2)11-32-22(29)15-5-8-17(9-6-15)26-20-19(28(30)31)21(25-12-24-20)27-18-10-16(23)7-4-14(18)3/h4-10,12-13H,11H2,1-3H3,(H2,24,25,26,27)