5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one

C₁₃H₁₉BrN₆O — CID 141200624

About 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one

5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 141200624) has the molecular formula C₁₃H₁₉BrN₆O and a molecular weight of 355.24 g/mol. Its IUPAC name is 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

• Compound Name: 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one
• PubChem CID: 141200624
• Molecular Formula: C₁₃H₁₉BrN₆O
• Molecular Weight: 355.24 g/mol
• Exact Mass: 354.08
• IUPAC Name: 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one
• SMILES: CCC(CN1CCNCC1)n1c(=O)[nH]c2ncc(Br)nc21
• InChI: InChI=1S/C13H19BrN6O/c1-2-9(8-19-5-3-15-4-6-19)20-12-11(18-13(20)21)16-7-10(14)17-12/h7,9,15H,2-6,8H2,1H3,(H,16,18,21)
• InChIKey: VDPYVKAOWHJRLJ-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.24
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one?

The IUPAC name of 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 141200624) is 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one.

What is the SMILES notation for 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one?

The canonical SMILES for 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one is CCC(CN1CCNCC1)n1c(=O)[nH]c2ncc(Br)nc21.

What is the InChIKey of 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one?

The InChIKey is VDPYVKAOWHJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN6O/c1-2-9(8-19-5-3-15-4-6-19)20-12-11(18-13(20)21)16-7-10(14)17-12/h7,9,15H,2-6,8H2,1H3,(H,16,18,21).

What are the key properties of 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one?

5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 355.24 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 141200624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141200624 — identifiers, structure, computed properties (public domain)

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