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

Systemtic Name: tert-butyl 3-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propanoate Openeye Name: tert-butyl 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 tert-butyl ester IUPAC Name: tert-butyl 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 tert-butyl ester Formula: C22H30N6O4 MolecularWeight: 442.5114

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CCNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)CCNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H30N6O4/c1-22(2,3)32-18(29)9-10-23-20-19(28(30)31)21(25-16-24-20)27-13-11-26(12-14-27)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,23,24,25)