[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite

C₁₉H₁₇FIN₃O₄ — CID 166081012

About [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite

[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite (PubChem CID 166081012) has the molecular formula C₁₉H₁₇FIN₃O₄ and a molecular weight of 497.26 g/mol. Its IUPAC name is [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite.

Molecular Properties

• Compound Name: [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite
• PubChem CID: 166081012
• Molecular Formula: C₁₉H₁₇FIN₃O₄
• Molecular Weight: 497.26 g/mol
• Exact Mass: 497.02
• IUPAC Name: [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite
• SMILES: Cc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(OI)c(C)c(=O)n(C)c32)c(F)c1
• InChI: InChI=1S/C19H17FIN3O4/c1-9-4-7-13(12(20)8-9)24-16-14(15(28-21)10(2)17(25)22(16)3)18(26)23(19(24)27)11-5-6-11/h4,7-8,11H,5-6H2,1-3H3
• InChIKey: CHYBBOMCSZZJNJ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 75.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.26
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite?

The IUPAC name of [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite (CID 166081012) is [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite.

What is the SMILES notation for [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite?

The canonical SMILES for [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite is Cc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(OI)c(C)c(=O)n(C)c32)c(F)c1.

What is the InChIKey of [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite?

The InChIKey is CHYBBOMCSZZJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN3O4/c1-9-4-7-13(12(20)8-9)24-16-14(15(28-21)10(2)17(25)22(16)3)18(26)23(19(24)27)11-5-6-11/h4,7-8,11H,5-6H2,1-3H3.

What are the key properties of [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite?

[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite has a molecular weight of 497.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite is sourced from PubChem (CID 166081012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166081012 — identifiers, structure, computed properties (public domain)

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