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

C12H11F2IN3O2+ — CID 163581343

IUPAC[4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium
SMILESCOCC(F)(F)c1ccc(Oc2ncncc2[IH+])cn1
InChIInChI=1S/C12H11F2IN3O2/c1-19-6-12(13,14)10-3-2-8(4-17-10)20-11-9(15)5-16-7-18-11/h2-5,7,15H,6H2,1H3/q+1
InChIKeyGHUFMRWQSLPYJF-UHFFFAOYSA-N
MW394.14 g/mol
LogP-1.14
Rot. Bonds5

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

[4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium (PubChem CID 163581343) has the molecular formula C12H11F2IN3O2+ and a molecular weight of 394.14 g/mol. Its IUPAC name is [4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium.

Molecular Properties

Compound Name[4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium
PubChem CID163581343
Molecular FormulaC12H11F2IN3O2+
Molecular Weight394.14 g/mol
Exact Mass393.99
IUPAC Name[4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium
SMILESCOCC(F)(F)c1ccc(Oc2ncncc2[IH+])cn1
InChIInChI=1S/C12H11F2IN3O2/c1-19-6-12(13,14)10-3-2-8(4-17-10)20-11-9(15)5-16-7-18-11/h2-5,7,15H,6H2,1H3/q+1
InChIKeyGHUFMRWQSLPYJF-UHFFFAOYSA-N
XLogP-1.14
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 5-1.14
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]pyrimidin-5-yl]iodanium?
The IUPAC name of [4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium (CID 163581343) is [4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium.
What is the SMILES notation for [4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium?
The canonical SMILES for [4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium is COCC(F)(F)c1ccc(Oc2ncncc2[IH+])cn1.
What is the InChIKey of [4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium?
The InChIKey is GHUFMRWQSLPYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2IN3O2/c1-19-6-12(13,14)10-3-2-8(4-17-10)20-11-9(15)5-16-7-18-11/h2-5,7,15H,6H2,1H3/q+1.
What are the key properties of [4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium?
[4-[[6-(1,1-difluoro-2-methoxyethyl)-3-pyridinyl]oxy]pyrimidin-5-yl]iodanium has a molecular weight of 394.14 g/mol, XLogP of -1.14, 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]pyrimidin-5-yl]iodanium is sourced from PubChem (CID 163581343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).