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

Systemtic Name: 4-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(cycloheptylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C18H21N5O4 MolecularWeight: 371.39044

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1CCCC(CC1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H21N5O4/c24-18(25)12-7-9-14(10-8-12)22-17-15(23(26)27)16(19-11-20-17)21-13-5-3-1-2-4-6-13/h7-11,13H,1-6H2,(H,24,25)(H2,19,20,21,22)