2-methylpropyl 4-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(cycloheptylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C22H29N5O4 MolecularWeight: 427.49676

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H29N5O4/c1-15(2)13-31-22(28)16-9-11-18(12-10-16)26-21-19(27(29)30)20(23-14-24-21)25-17-7-5-3-4-6-8-17/h9-12,14-15,17H,3-8,13H2,1-2H3,(H2,23,24,25,26)