4-[[6-[(4-butoxyphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[(4-butoxyphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(4-butoxyanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C21H21N5O5 MolecularWeight: 423.42194

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C21H21N5O5/c1-2-3-12-31-17-10-8-16(9-11-17)25-20-18(26(29)30)19(22-13-23-20)24-15-6-4-14(5-7-15)21(27)28/h4-11,13H,2-3,12H2,1H3,(H,27,28)(H2,22,23,24,25)