1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone

C₁₉H₁₄BBrN₆O₂ — CID 159532331

About 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone

1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone (PubChem CID 159532331) has the molecular formula C₁₉H₁₄BBrN₆O₂ and a molecular weight of 449.08 g/mol. Its IUPAC name is 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone
• PubChem CID: 159532331
• Molecular Formula: C₁₉H₁₄BBrN₆O₂
• Molecular Weight: 449.08 g/mol
• Exact Mass: 448.05
• IUPAC Name: 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone
• SMILES: C#CO/B=N/c1nc(C)cc(-c2ccncc2CC(=O)c2nc(Br)ccc2N)n1
• InChI: InChI=1S/C19H14BBrN6O2/c1-3-29-20-27-19-24-11(2)8-15(25-19)13-6-7-23-10-12(13)9-16(28)18-14(22)4-5-17(21)26-18/h1,4-8,10H,9,22H2,2H3
• InChIKey: MDDSRRIOYGVIGH-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 116.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.08
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone (CID 159532331) is 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone is C#CO/B=N/c1nc(C)cc(-c2ccncc2CC(=O)c2nc(Br)ccc2N)n1.

What is the InChIKey of 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone?

The InChIKey is MDDSRRIOYGVIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BBrN6O2/c1-3-29-20-27-19-24-11(2)8-15(25-19)13-6-7-23-10-12(13)9-16(28)18-14(22)4-5-17(21)26-18/h1,4-8,10H,9,22H2,2H3.

What are the key properties of 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone?

1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone has a molecular weight of 449.08 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-6-bromo-2-pyridinyl)-2-[4-[2-(ethynoxyboranylideneamino)-6-methylpyrimidin-4-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 159532331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159532331 — identifiers, structure, computed properties (public domain)

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