ethyl 3-[[6-[(5-bromanyl-2-fluoranyl-phenyl)methylamino]-5-nitro-pyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate

Systemtic Name: ethyl 3-[[6-[(5-bromanyl-2-fluoranyl-phenyl)methylamino]-5-nitro-pyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate Openeye Name: ethyl 3-[[6-[(5-bromo-2-fluoro-phenyl)methylamino]-5-nitro-pyrimidin-4-yl]-(2-furylmethyl)amino]propanoate CAS Name: 3-[[6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitro-4-pyrimidinyl]-(2-furanylmethyl)amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[[6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate Traditional Name: 3-[[6-[(5-bromo-2-fluoro-benzyl)amino]-5-nitro-pyrimidin-4-yl]-(2-furfuryl)amino]propionic acid ethyl ester Formula: C21H21BrFN5O5 MolecularWeight: 522.324343

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(CC1=CC=CO1)C2=NC=NC(=C2[N+](=O)[O-])NCC3=C(C=CC(=C3)Br)F

Isomeric SMILES

CCOC(=O)CCN(CC1=CC=CO1)C2=NC=NC(=C2[N+](=O)[O-])NCC3=C(C=CC(=C3)Br)F

InChI

InChI=1S/C21H21BrFN5O5/c1-2-32-18(29)7-8-27(12-16-4-3-9-33-16)21-19(28(30)31)20(25-13-26-21)24-11-14-10-15(22)5-6-17(14)23/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,24,25,26)