3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide

C24H22IN5O2 — CID 122311065

About 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide

3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (PubChem CID 122311065) has the molecular formula C24H22IN5O2 and a molecular weight of 539.38 g/mol. Its IUPAC name is 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
• PubChem CID: 122311065
• Molecular Formula: C24H22IN5O2
• Molecular Weight: 539.38 g/mol
• Exact Mass: 539.08
• IUPAC Name: 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
• SMILES: Cc1nc(Oc2ccc(NC(=O)c3cccc(I)c3)cc2)cc(-n2nc(C)c(C)c2C)n1
• InChI: InChI=1S/C24H22IN5O2/c1-14-15(2)29-30(16(14)3)22-13-23(27-17(4)26-22)32-21-10-8-20(9-11-21)28-24(31)18-6-5-7-19(25)12-18/h5-13H,1-4H3,(H,28,31)
• InChIKey: CXDIYPNHFQBMOG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	5.55
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 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?

The IUPAC name of 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (CID 122311065) is 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

What is the SMILES notation for 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?

The canonical SMILES for 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is Cc1nc(Oc2ccc(NC(=O)c3cccc(I)c3)cc2)cc(-n2nc(C)c(C)c2C)n1.

What is the InChIKey of 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?

The InChIKey is CXDIYPNHFQBMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN5O2/c1-14-15(2)29-30(16(14)3)22-13-23(27-17(4)26-22)32-21-10-8-20(9-11-21)28-24(31)18-6-5-7-19(25)12-18/h5-13H,1-4H3,(H,28,31).

What are the key properties of 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?

3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide has a molecular weight of 539.38 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 122311065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).