4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine

C12H10F2IN3O2 — CID 135246529

IUPAC4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine
SMILESCOCC(F)(F)c1ccc(Oc2ncncc2I)cn1
InChIInChI=1S/C12H10F2IN3O2/c1-19-6-12(13,14)10-3-2-8(4-17-10)20-11-9(15)5-16-7-18-11/h2-5,7H,6H2,1H3
InChIKeyDIJOQGPMJNBJFX-UHFFFAOYSA-N
MW393.13 g/mol
LogP3.01
Rot. Bonds5

About 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine

4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine (PubChem CID 135246529) has the molecular formula C12H10F2IN3O2 and a molecular weight of 393.13 g/mol. Its IUPAC name is 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine.

Molecular Properties

Compound Name4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine
PubChem CID135246529
Molecular FormulaC12H10F2IN3O2
Molecular Weight393.13 g/mol
Exact Mass392.98
IUPAC Name4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine
SMILESCOCC(F)(F)c1ccc(Oc2ncncc2I)cn1
InChIInChI=1S/C12H10F2IN3O2/c1-19-6-12(13,14)10-3-2-8(4-17-10)20-11-9(15)5-16-7-18-11/h2-5,7H,6H2,1H3
InChIKeyDIJOQGPMJNBJFX-UHFFFAOYSA-N
XLogP3.01
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.13
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine?
The IUPAC name of 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine (CID 135246529) is 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine.
What is the SMILES notation for 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine?
The canonical SMILES for 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine is COCC(F)(F)c1ccc(Oc2ncncc2I)cn1.
What is the InChIKey of 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine?
The InChIKey is DIJOQGPMJNBJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2IN3O2/c1-19-6-12(13,14)10-3-2-8(4-17-10)20-11-9(15)5-16-7-18-11/h2-5,7H,6H2,1H3.
What are the key properties of 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine?
4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine has a molecular weight of 393.13 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]-5-iodopyrimidine is sourced from PubChem (CID 135246529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).