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

Systemtic Name: 4-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(butylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(butylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C15H17N5O4 MolecularWeight: 331.32658

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C15H17N5O4/c1-2-3-8-16-13-12(20(23)24)14(18-9-17-13)19-11-6-4-10(5-7-11)15(21)22/h4-7,9H,2-3,8H2,1H3,(H,21,22)(H2,16,17,18,19)