3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one

C6H5F2IN2O — CID 66340262

IUPAC3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1C(F)F
InChIInChI=1S/C6H5F2IN2O/c1-3-10-2-4(9)5(12)11(3)6(7)8/h2,6H,1H3
InChIKeyWBKXGZOWKXXLEN-UHFFFAOYSA-N
MW286.02 g/mol
LogP1.55
Rot. Bonds1

About 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one

3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340262) has the molecular formula C6H5F2IN2O and a molecular weight of 286.02 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340262
Molecular FormulaC6H5F2IN2O
Molecular Weight286.02 g/mol
Exact Mass285.94
IUPAC Name3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1C(F)F
InChIInChI=1S/C6H5F2IN2O/c1-3-10-2-4(9)5(12)11(3)6(7)8/h2,6H,1H3
InChIKeyWBKXGZOWKXXLEN-UHFFFAOYSA-N
XLogP1.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.02
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one (CID 66340262) is 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is WBKXGZOWKXXLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2IN2O/c1-3-10-2-4(9)5(12)11(3)6(7)8/h2,6H,1H3.
What are the key properties of 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one?
3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 286.02 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).