4-[[3-methylbutan-2-yl-(6-morpholin-4-yl-5-nitro-pyrimidin-4-yl)amino]methyl]benzoic acid

Systemtic Name: 4-[[3-methylbutan-2-yl-(6-morpholin-4-yl-5-nitro-pyrimidin-4-yl)amino]methyl]benzoic acid Openeye Name: 4-[[1,2-dimethylpropyl-(6-morpholino-5-nitro-pyrimidin-4-yl)amino]methyl]benzoic acid CAS Name: 4-[[3-methylbutan-2-yl-[6-(4-morpholinyl)-5-nitro-4-pyrimidinyl]amino]methyl]benzoic acid IUPAC Name: 4-[[3-methylbutan-2-yl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]methyl]benzoic acid Traditional Name: 4-[[1,2-dimethylpropyl-(6-morpholino-5-nitro-pyrimidin-4-yl)amino]methyl]benzoic acid Formula: C21H27N5O5 MolecularWeight: 429.46958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)N(CC1=CC=C(C=C1)C(=O)O)C2=NC=NC(=C2[N+](=O)[O-])N3CCOCC3

Isomeric SMILES

CC(C)C(C)N(CC1=CC=C(C=C1)C(=O)O)C2=NC=NC(=C2[N+](=O)[O-])N3CCOCC3

InChI

InChI=1S/C21H27N5O5/c1-14(2)15(3)25(12-16-4-6-17(7-5-16)21(27)28)20-18(26(29)30)19(22-13-23-20)24-8-10-31-11-9-24/h4-7,13-15H,8-12H2,1-3H3,(H,27,28)