ethyl 3-[furan-2-ylmethyl-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propanoate

Systemtic Name: ethyl 3-[furan-2-ylmethyl-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propanoate Openeye Name: ethyl 3-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]-(2-furylmethyl)amino]propanoate CAS Name: 3-[2-furanylmethyl-[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate Traditional Name: 3-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]-(2-furfuryl)amino]propionic acid ethyl ester Formula: C25H30N6O5 MolecularWeight: 494.5429

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(CC1=CC=CO1)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)CCN(CC1=CC=CO1)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H30N6O5/c1-2-35-22(32)10-11-30(18-21-9-6-16-36-21)25-23(31(33)34)24(26-19-27-25)29-14-12-28(13-15-29)17-20-7-4-3-5-8-20/h3-9,16,19H,2,10-15,17-18H2,1H3