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

Systemtic Name: 2-methylpropyl 4-[[6-[(4-fluorophenyl)methylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-[(4-fluorophenyl)methylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[(4-fluorophenyl)methylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[(4-fluorobenzyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C22H22FN5O4 MolecularWeight: 439.439583

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)NCC3=CC=C(C=C3)F)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC3=CC=C(C=C3)F)[N+](=O)[O-]

InChI

InChI=1S/C22H22FN5O4/c1-14(2)12-32-22(29)16-5-9-18(10-6-16)27-21-19(28(30)31)20(25-13-26-21)24-11-15-3-7-17(23)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H2,24,25,26,27)