4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one

C11H8FIN2O2 — CID 114676531

IUPAC4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one
SMILESCc1cc(Oc2nc[nH]c(=O)c2I)ccc1F
InChIInChI=1S/C11H8FIN2O2/c1-6-4-7(2-3-8(6)12)17-11-9(13)10(16)14-5-15-11/h2-5H,1H3,(H,14,15,16)
InChIKeyZNCWEZTXNYVIIZ-UHFFFAOYSA-N
MW346.10 g/mol
LogP2.61
Rot. Bonds2

About 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one

4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114676531) has the molecular formula C11H8FIN2O2 and a molecular weight of 346.10 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one
PubChem CID114676531
Molecular FormulaC11H8FIN2O2
Molecular Weight346.10 g/mol
Exact Mass345.96
IUPAC Name4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one
SMILESCc1cc(Oc2nc[nH]c(=O)c2I)ccc1F
InChIInChI=1S/C11H8FIN2O2/c1-6-4-7(2-3-8(6)12)17-11-9(13)10(16)14-5-15-11/h2-5H,1H3,(H,14,15,16)
InChIKeyZNCWEZTXNYVIIZ-UHFFFAOYSA-N
XLogP2.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylphenoxy)-1H-pyrimidin-6-one
CID 12661855
4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
CID 56659757
4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
CID 56670079
3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile
CID 56680233
5-fluoro-2-[(3-methoxyphenyl)methoxy]-1H-pyrimidin-6-one
CID 57818534
[3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate
CID 118312279
5-amino-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 136594672
4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 136692774
3-fluoro-4-[(5-fluoro-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile
CID 144065847
5-amino-4-[4-(2,2-difluoroethyl)phenoxy]-1H-pyrimidin-6-one
CID 146290875
5-amino-4-[4-fluoro-3-(hydroxymethyl)phenoxy]-1H-pyrimidin-6-one
CID 146290899
5-amino-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one;hydrochloride
CID 146290992

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one (CID 114676531) is 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one is Cc1cc(Oc2nc[nH]c(=O)c2I)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZNCWEZTXNYVIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FIN2O2/c1-6-4-7(2-3-8(6)12)17-11-9(13)10(16)14-5-15-11/h2-5H,1H3,(H,14,15,16).
What are the key properties of 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one?
4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 346.10 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenoxy)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114676531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).