2-methylpropyl 4-[[6-(3-morpholin-4-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-(3-morpholin-4-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(3-morpholinopropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[3-(4-morpholinyl)propylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(3-morpholinopropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C22H30N6O5 MolecularWeight: 458.5108

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCCN3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCCN3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H30N6O5/c1-16(2)14-33-22(29)17-4-6-18(7-5-17)26-21-19(28(30)31)20(24-15-25-21)23-8-3-9-27-10-12-32-13-11-27/h4-7,15-16H,3,8-14H2,1-2H3,(H2,23,24,25,26)