6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-bromophenyl)methyl]-5-nitro-pyrimidin-4-amine

Systemtic Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-bromophenyl)methyl]-5-nitro-pyrimidin-4-amine Openeye Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-bromophenyl)methyl]-5-nitro-pyrimidin-4-amine CAS Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-[(3-bromophenyl)methyl]-5-nitro-4-pyrimidinamine IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-bromophenyl)methyl]-5-nitropyrimidin-4-amine Traditional Name: (3-bromobenzyl)-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amine Formula: C23H23BrN6O4 MolecularWeight: 527.37052

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NCC5=CC(=CC=C5)Br)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NCC5=CC(=CC=C5)Br)[N+](=O)[O-]

InChI

InChI=1S/C23H23BrN6O4/c24-18-3-1-2-16(10-18)12-25-22-21(30(31)32)23(27-14-26-22)29-8-6-28(7-9-29)13-17-4-5-19-20(11-17)34-15-33-19/h1-5,10-11,14H,6-9,12-13,15H2,(H,25,26,27)