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

C7H6F3IN2O2 — CID 103473505

IUPAC5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)ncc1I
InChIInChI=1S/C7H6F3IN2O2/c8-7(9,10)3-15-2-5-12-1-4(11)6(14)13-5/h1H,2-3H2,(H,12,13,14)
InChIKeyPNEZSOOEAMLLOE-UHFFFAOYSA-N
MW334.04 g/mol
LogP1.45
Rot. Bonds3

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

5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 103473505) has the molecular formula C7H6F3IN2O2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID103473505
Molecular FormulaC7H6F3IN2O2
Molecular Weight334.04 g/mol
Exact Mass333.94
IUPAC Name5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)ncc1I
InChIInChI=1S/C7H6F3IN2O2/c8-7(9,10)3-15-2-5-12-1-4(11)6(14)13-5/h1H,2-3H2,(H,12,13,14)
InChIKeyPNEZSOOEAMLLOE-UHFFFAOYSA-N
XLogP1.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 51.45
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

2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 166796824
5-Fluoro-2-(methoxymethyl)pyrimidin-4-ol
CID 40151942
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 103146646
5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146647
2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473450
2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473451
4-hydroxy-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473479
5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473503
5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473504
4-hydroxy-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819707
5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819711
5-iodo-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 66314920

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 103473505) is 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is O=c1[nH]c(COCC(F)(F)F)ncc1I.
What is the InChIKey of 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is PNEZSOOEAMLLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O2/c8-7(9,10)3-15-2-5-12-1-4(11)6(14)13-5/h1H,2-3H2,(H,12,13,14).
What are the key properties of 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 334.04 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 103473505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).