4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine

C₉H₉BrN₆ — CID 19137129

About 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine

4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine (PubChem CID 19137129) has the molecular formula C₉H₉BrN₆ and a molecular weight of 281.12 g/mol. Its IUPAC name is 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine
• PubChem CID: 19137129
• Molecular Formula: C₉H₉BrN₆
• Molecular Weight: 281.12 g/mol
• Exact Mass: 280.01
• IUPAC Name: 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine
• SMILES: Nc1ncnc(Nc2ccc(Br)cn2)c1N
• InChI: InChI=1S/C9H9BrN6/c10-5-1-2-6(13-3-5)16-9-7(11)8(12)14-4-15-9/h1-4H,11H2,(H3,12,13,14,15,16)
• InChIKey: OJPXLMLOHCEHQQ-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 102.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.12
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine?

The IUPAC name of 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine (CID 19137129) is 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine.

What is the SMILES notation for 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine?

The canonical SMILES for 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine is Nc1ncnc(Nc2ccc(Br)cn2)c1N.

What is the InChIKey of 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine?

The InChIKey is OJPXLMLOHCEHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN6/c10-5-1-2-6(13-3-5)16-9-7(11)8(12)14-4-15-9/h1-4H,11H2,(H3,12,13,14,15,16).

What are the key properties of 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine?

4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine has a molecular weight of 281.12 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19137129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19137129 — identifiers, structure, computed properties (public domain)

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