methyl 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[4-(2-hydroxyethyl)piperazino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C18H22N6O5 MolecularWeight: 402.40448

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CCO

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CCO

InChI

InChI=1S/C18H22N6O5/c1-29-18(26)13-2-4-14(5-3-13)21-16-15(24(27)28)17(20-12-19-16)23-8-6-22(7-9-23)10-11-25/h2-5,12,25H,6-11H2,1H3,(H,19,20,21)