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

Systemtic Name: (phenylmethyl) 3-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propanoate Openeye Name: benzyl 3-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]propanoate CAS Name: 3-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]propanoic acid (phenylmethyl) ester IUPAC Name: benzyl 3-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]propanoate Traditional Name: 3-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amino]propionic acid benzyl ester Formula: C25H28N6O4 MolecularWeight: 476.52762

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=NC=N3)NCCC(=O)OCC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=NC=N3)NCCC(=O)OCC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H28N6O4/c32-22(35-18-21-9-5-2-6-10-21)11-12-26-24-23(31(33)34)25(28-19-27-24)30-15-13-29(14-16-30)17-20-7-3-1-4-8-20/h1-10,19H,11-18H2,(H,26,27,28)