3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one

C6H5F2IN2O — CID 66308633

IUPAC3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC(F)F
InChIInChI=1S/C6H5F2IN2O/c7-5(8)2-11-3-10-1-4(9)6(11)12/h1,3,5H,2H2
InChIKeyYBRRGEKAHIDUGG-UHFFFAOYSA-N
MW286.02 g/mol
LogP1.11
Rot. Bonds2

About 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one

3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one (PubChem CID 66308633) has the molecular formula C6H5F2IN2O and a molecular weight of 286.02 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
PubChem CID66308633
Molecular FormulaC6H5F2IN2O
Molecular Weight286.02 g/mol
Exact Mass285.94
IUPAC Name3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC(F)F
InChIInChI=1S/C6H5F2IN2O/c7-5(8)2-11-3-10-1-4(9)6(11)12/h1,3,5H,2H2
InChIKeyYBRRGEKAHIDUGG-UHFFFAOYSA-N
XLogP1.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.02
LogP ≤ 51.11
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-(2,2-difluoroethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one (CID 66308633) is 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one?
The InChIKey is YBRRGEKAHIDUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2IN2O/c7-5(8)2-11-3-10-1-4(9)6(11)12/h1,3,5H,2H2.
What are the key properties of 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one?
3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one has a molecular weight of 286.02 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).