4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chloranyl-3-methyl-phenoxy)-5-nitro-pyrimidine

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chloranyl-3-methyl-phenoxy)-5-nitro-pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chloro-3-methyl-phenoxy)-5-nitro-pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(4-chloro-3-methylphenoxy)-5-nitropyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chloro-3-methylphenoxy)-5-nitropyrimidine Traditional Name: 4-(4-chloro-3-methyl-phenoxy)-5-nitro-6-(4-piperonylpiperazino)pyrimidine Formula: C23H22ClN5O5 MolecularWeight: 483.90428

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)Cl

InChI

InChI=1S/C23H22ClN5O5/c1-15-10-17(3-4-18(15)24)34-23-21(29(30)31)22(25-13-26-23)28-8-6-27(7-9-28)12-16-2-5-19-20(11-16)33-14-32-19/h2-5,10-11,13H,6-9,12,14H2,1H3