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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-(4-propoxyphenoxy)pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-(4-propoxyphenoxy)pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-6-(4-propoxyphenoxy)pyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-(4-propoxyphenoxy)pyrimidine Traditional Name: 5-nitro-4-(4-piperonylpiperazino)-6-(4-propoxyphenoxy)pyrimidine Formula: C25H27N5O6 MolecularWeight: 493.51178

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCCOC1=CC=C(C=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H27N5O6/c1-2-13-33-19-4-6-20(7-5-19)36-25-23(30(31)32)24(26-16-27-25)29-11-9-28(10-12-29)15-18-3-8-21-22(14-18)35-17-34-21/h3-8,14,16H,2,9-13,15,17H2,1H3