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

Systemtic Name: 4-[[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(4-butylanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(4-butylanilino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C21H21N5O4 MolecularWeight: 407.42254

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H21N5O4/c1-2-3-4-14-5-9-16(10-6-14)24-19-18(26(29)30)20(23-13-22-19)25-17-11-7-15(8-12-17)21(27)28/h5-13H,2-4H2,1H3,(H,27,28)(H2,22,23,24,25)