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

Systemtic Name: N-(1-adamantyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-amine Openeye Name: N-(1-adamantyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-amine CAS Name: N-(1-adamantyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinamine IUPAC Name: N-(1-adamantyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine Traditional Name: 1-adamantyl-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amine Formula: C26H32N6O4 MolecularWeight: 492.57008

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NC56CC7CC(C5)CC(C7)C6)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NC56CC7CC(C5)CC(C7)C6)[N+](=O)[O-]

InChI

InChI=1S/C26H32N6O4/c33-32(34)23-24(29-26-11-18-7-19(12-26)9-20(8-18)13-26)27-15-28-25(23)31-5-3-30(4-6-31)14-17-1-2-21-22(10-17)36-16-35-21/h1-2,10,15,18-20H,3-9,11-14,16H2,(H,27,28,29)