methyl 4-[[6-[(4-butoxyphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 4-[[6-[(4-butoxyphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(4-butoxyanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C22H23N5O5 MolecularWeight: 437.44852

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C22H23N5O5/c1-3-4-13-32-18-11-9-17(10-12-18)26-21-19(27(29)30)20(23-14-24-21)25-16-7-5-15(6-8-16)22(28)31-2/h5-12,14H,3-4,13H2,1-2H3,(H2,23,24,25,26)