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

Systemtic Name: methyl 6-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]hexanoate Openeye Name: methyl 6-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]hexanoate CAS Name: 6-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]hexanoate Traditional Name: 6-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amino]hexanoic acid methyl ester Formula: C22H30N6O4 MolecularWeight: 442.5114

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)CCCCCNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H30N6O4/c1-32-19(29)10-6-3-7-11-23-21-20(28(30)31)22(25-17-24-21)27-14-12-26(13-15-27)16-18-8-4-2-5-9-18/h2,4-5,8-9,17H,3,6-7,10-16H2,1H3,(H,23,24,25)