2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one

C₈H₉F₂IN₂O₃ — CID 103146621

About 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one

2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 103146621) has the molecular formula C₈H₉F₂IN₂O₃ and a molecular weight of 346.07 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
• PubChem CID: 103146621
• Molecular Formula: C₈H₉F₂IN₂O₃
• Molecular Weight: 346.07 g/mol
• Exact Mass: 345.96
• IUPAC Name: 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
• SMILES: O=c1[nH]c(CCOCC(F)F)nc(O)c1I
• InChI: InChI=1S/C8H9F2IN2O3/c9-4(10)3-16-2-1-5-12-7(14)6(11)8(15)13-5/h4H,1-3H2,(H2,12,13,14,15)
• InChIKey: WZMLDAMWZDNROU-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.07
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?

The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one (CID 103146621) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?

The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)F)nc(O)c1I.

What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?

The InChIKey is WZMLDAMWZDNROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2IN2O3/c9-4(10)3-16-2-1-5-12-7(14)6(11)8(15)13-5/h4H,1-3H2,(H2,12,13,14,15).

What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?

2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 346.07 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 103146621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103146621 — identifiers, structure, computed properties (public domain)

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