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

Systemtic Name: (phenylmethyl) 5-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pentanoate Openeye Name: benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]pentanoate CAS Name: 5-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]pentanoic acid (phenylmethyl) ester IUPAC Name: benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate Traditional Name: 5-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amino]valeric acid benzyl ester Formula: C27H32N6O4 MolecularWeight: 504.58078

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H32N6O4/c34-24(37-20-23-11-5-2-6-12-23)13-7-8-14-28-26-25(33(35)36)27(30-21-29-26)32-17-15-31(16-18-32)19-22-9-3-1-4-10-22/h1-6,9-12,21H,7-8,13-20H2,(H,28,29,30)