5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

C8H9BrF2N2O2 — CID 103146644

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)ncc1Br
InChIInChI=1S/C8H9BrF2N2O2/c9-5-3-12-7(13-8(5)14)1-2-15-4-6(10)11/h3,6H,1-2,4H2,(H,12,13,14)
InChIKeyOJHIUCQKJROASG-UHFFFAOYSA-N
MW283.07 g/mol
LogP1.36
Rot. Bonds5

About 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 103146644) has the molecular formula C8H9BrF2N2O2 and a molecular weight of 283.07 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID103146644
Molecular FormulaC8H9BrF2N2O2
Molecular Weight283.07 g/mol
Exact Mass281.98
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)ncc1Br
InChIInChI=1S/C8H9BrF2N2O2/c9-5-3-12-7(13-8(5)14)1-2-15-4-6(10)11/h3,6H,1-2,4H2,(H,12,13,14)
InChIKeyOJHIUCQKJROASG-UHFFFAOYSA-N
XLogP1.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66307965
5-bromo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 66316775
5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 79953717
2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146592
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146593
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 103146619
5-bromo-4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146620
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146645
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
5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473503
5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819711

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 103146644) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)F)ncc1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is OJHIUCQKJROASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2O2/c9-5-3-12-7(13-8(5)14)1-2-15-4-6(10)11/h3,6H,1-2,4H2,(H,12,13,14).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 283.07 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 103146644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).