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

C6H4F3IN2O2 — CID 114675907

IUPAC5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)F)c1I
InChIInChI=1S/C6H4F3IN2O2/c7-6(8,9)1-14-5-3(10)4(13)11-2-12-5/h2H,1H2,(H,11,12,13)
InChIKeyJSTNQSYHLCXBRZ-UHFFFAOYSA-N
MW320.01 g/mol
LogP1.32
Rot. Bonds2

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

5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (PubChem CID 114675907) has the molecular formula C6H4F3IN2O2 and a molecular weight of 320.01 g/mol. Its IUPAC name is 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
PubChem CID114675907
Molecular FormulaC6H4F3IN2O2
Molecular Weight320.01 g/mol
Exact Mass319.93
IUPAC Name5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)F)c1I
InChIInChI=1S/C6H4F3IN2O2/c7-6(8,9)1-14-5-3(10)4(13)11-2-12-5/h2H,1H2,(H,11,12,13)
InChIKeyJSTNQSYHLCXBRZ-UHFFFAOYSA-N
XLogP1.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.01
LogP ≤ 51.32
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

4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240406
4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240553
4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241792
5-amino-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240400
5-amino-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240543
5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241782
5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241784
5-amino-4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 103241900
4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 103241907
5-amino-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241923
4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241930
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-iodo-1H-pyrimidin-6-one
CID 113728702

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (CID 114675907) is 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC(F)(F)F)c1I.
What is the InChIKey of 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The InChIKey is JSTNQSYHLCXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3IN2O2/c7-6(8,9)1-14-5-3(10)4(13)11-2-12-5/h2H,1H2,(H,11,12,13).
What are the key properties of 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one has a molecular weight of 320.01 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114675907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).