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

Systemtic Name: ethyl 3-[[6-[(3-bromophenyl)methylamino]-5-nitro-pyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate Openeye Name: ethyl 3-[[6-[(3-bromophenyl)methylamino]-5-nitro-pyrimidin-4-yl]-(2-furylmethyl)amino]propanoate CAS Name: 3-[[6-[(3-bromophenyl)methylamino]-5-nitro-4-pyrimidinyl]-(2-furanylmethyl)amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[[6-[(3-bromophenyl)methylamino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate Traditional Name: 3-[[6-[(3-bromobenzyl)amino]-5-nitro-pyrimidin-4-yl]-(2-furfuryl)amino]propionic acid ethyl ester Formula: C21H22BrN5O5 MolecularWeight: 504.33388

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22BrN5O5/c1-2-31-18(28)8-9-26(13-17-7-4-10-32-17)21-19(27(29)30)20(24-14-25-21)23-12-15-5-3-6-16(22)11-15/h3-7,10-11,14H,2,8-9,12-13H2,1H3,(H,23,24,25)