6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine

C20H30N8O2+2 — CID 7560047

About 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine

6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 7560047) has the molecular formula C20H30N8O2+2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
• PubChem CID: 7560047
• Molecular Formula: C20H30N8O2+2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.25
• IUPAC Name: 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
• SMILES: C[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)n2)CC1
• InChI: InChI=1S/C20H28N8O2/c1-24-7-11-27(12-8-24)20-22-18(21)17(28(29)30)19(23-20)26-13-9-25(10-14-26)15-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3,(H2,21,22,23)/p+2
• InChIKey: CJKFHNLXAMYSAC-UHFFFAOYSA-P
• XLogP: -1.79
• TPSA: 110.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?

The IUPAC name of 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine (CID 7560047) is 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine is C[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)n2)CC1.

What is the InChIKey of 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?

The InChIKey is CJKFHNLXAMYSAC-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28N8O2/c1-24-7-11-27(12-8-24)20-22-18(21)17(28(29)30)19(23-20)26-13-9-25(10-14-26)15-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3,(H2,21,22,23)/p+2.

What are the key properties of 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?

6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 414.51 g/mol, XLogP of -1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 7560047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).