4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one

C6H5F2IN2O2 — CID 114676545

IUPAC4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)F)c1I
InChIInChI=1S/C6H5F2IN2O2/c7-3(8)1-13-6-4(9)5(12)10-2-11-6/h2-3H,1H2,(H,10,11,12)
InChIKeySHBNMGSDBNMWAY-UHFFFAOYSA-N
MW302.02 g/mol
LogP1.02
Rot. Bonds3

About 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one

4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114676545) has the molecular formula C6H5F2IN2O2 and a molecular weight of 302.02 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one
PubChem CID114676545
Molecular FormulaC6H5F2IN2O2
Molecular Weight302.02 g/mol
Exact Mass301.94
IUPAC Name4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)F)c1I
InChIInChI=1S/C6H5F2IN2O2/c7-3(8)1-13-6-4(9)5(12)10-2-11-6/h2-3H,1H2,(H,10,11,12)
InChIKeySHBNMGSDBNMWAY-UHFFFAOYSA-N
XLogP1.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.02
LogP ≤ 51.02
H-Bond Donors ≤ 51
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 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one (CID 114676545) is 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC(F)F)c1I.
What is the InChIKey of 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SHBNMGSDBNMWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2IN2O2/c7-3(8)1-13-6-4(9)5(12)10-2-11-6/h2-3H,1H2,(H,10,11,12).
What are the key properties of 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one?
4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 302.02 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114676545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).