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

Systemtic Name: N-(1-adamantylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-amine Openeye Name: N-(1-adamantylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-amine CAS Name: N-(1-adamantylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinamine IUPAC Name: N-(1-adamantylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine Traditional Name: 1-adamantylmethyl-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amine Formula: C27H34N6O4 MolecularWeight: 506.59666

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NCC56CC7CC(C5)CC(C7)C6)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NCC56CC7CC(C5)CC(C7)C6)[N+](=O)[O-]

InChI

InChI=1S/C27H34N6O4/c34-33(35)24-25(28-15-27-11-19-7-20(12-27)9-21(8-19)13-27)29-16-30-26(24)32-5-3-31(4-6-32)14-18-1-2-22-23(10-18)37-17-36-22/h1-2,10,16,19-21H,3-9,11-15,17H2,(H,28,29,30)