N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide

C₂₂H₁₈IN₅O₂ — CID 122314087

About N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide (PubChem CID 122314087) has the molecular formula C₂₂H₁₈IN₅O₂ and a molecular weight of 511.32 g/mol. Its IUPAC name is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide
• PubChem CID: 122314087
• Molecular Formula: C₂₂H₁₈IN₅O₂
• Molecular Weight: 511.32 g/mol
• Exact Mass: 511.05
• IUPAC Name: N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide
• SMILES: Cc1ncn(-c2cc(Oc3ccc(NC(=O)c4ccccc4I)cc3)ncn2)c1C
• InChI: InChI=1S/C22H18IN5O2/c1-14-15(2)28(13-26-14)20-11-21(25-12-24-20)30-17-9-7-16(8-10-17)27-22(29)18-5-3-4-6-19(18)23/h3-13H,1-2H3,(H,27,29)
• InChIKey: CJLZIROHAYCSJL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.32
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide?

The IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide (CID 122314087) is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide.

What is the SMILES notation for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide?

The canonical SMILES for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide is Cc1ncn(-c2cc(Oc3ccc(NC(=O)c4ccccc4I)cc3)ncn2)c1C.

What is the InChIKey of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide?

The InChIKey is CJLZIROHAYCSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN5O2/c1-14-15(2)28(13-26-14)20-11-21(25-12-24-20)30-17-9-7-16(8-10-17)27-22(29)18-5-3-4-6-19(18)23/h3-13H,1-2H3,(H,27,29).

What are the key properties of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide?

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide has a molecular weight of 511.32 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide is sourced from PubChem (CID 122314087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122314087 — identifiers, structure, computed properties (public domain)

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