5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one

C7H5F4IN2O — CID 130526689

IUPAC5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CC(F)(F)C(F)F
InChIInChI=1S/C7H5F4IN2O/c8-6(9)7(10,11)2-14-3-13-1-4(12)5(14)15/h1,3,6H,2H2
InChIKeyIUKZWAKFDNXMLE-UHFFFAOYSA-N
MW336.03 g/mol
LogP1.75
Rot. Bonds3

About 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one

5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one (PubChem CID 130526689) has the molecular formula C7H5F4IN2O and a molecular weight of 336.03 g/mol. Its IUPAC name is 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
PubChem CID130526689
Molecular FormulaC7H5F4IN2O
Molecular Weight336.03 g/mol
Exact Mass335.94
IUPAC Name5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CC(F)(F)C(F)F
InChIInChI=1S/C7H5F4IN2O/c8-6(9)7(10,11)2-14-3-13-1-4(12)5(14)15/h1,3,6H,2H2
InChIKeyIUKZWAKFDNXMLE-UHFFFAOYSA-N
XLogP1.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.03
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,2,2,2-Pentafluoroethyl)pyrimidin-4-one
CID 21570736
3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633
5-Iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66309063
5-Iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66309498
5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
5-Iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66309702
3-(Difluoromethyl)-5-iodopyrimidin-4-one
CID 66310336
3-(Difluoromethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340262
5-Iodo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66340272
3-(2,2-Difluoroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66342474
5-Iodo-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66342708
3-(2-Fluoroethyl)-5-iodopyrimidin-4-one
CID 80694477

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one (CID 130526689) is 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one is O=c1c(I)cncn1CC(F)(F)C(F)F.
What is the InChIKey of 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one?
The InChIKey is IUKZWAKFDNXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4IN2O/c8-6(9)7(10,11)2-14-3-13-1-4(12)5(14)15/h1,3,6H,2H2.
What are the key properties of 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one?
5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one has a molecular weight of 336.03 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 130526689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).