5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one

C8H9BrF2N2O3 — CID 103146619

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(O)c1Br
InChIInChI=1S/C8H9BrF2N2O3/c9-6-7(14)12-5(13-8(6)15)1-2-16-3-4(10)11/h4H,1-3H2,(H2,12,13,14,15)
InChIKeyKDYXTHJLWDDLAX-UHFFFAOYSA-N
MW299.07 g/mol
LogP1.06
Rot. Bonds5

About 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 103146619) has the molecular formula C8H9BrF2N2O3 and a molecular weight of 299.07 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID103146619
Molecular FormulaC8H9BrF2N2O3
Molecular Weight299.07 g/mol
Exact Mass297.98
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)F)nc(O)c1Br
InChIInChI=1S/C8H9BrF2N2O3/c9-6-7(14)12-5(13-8(6)15)1-2-16-3-4(10)11/h4H,1-3H2,(H2,12,13,14,15)
InChIKeyKDYXTHJLWDDLAX-UHFFFAOYSA-N
XLogP1.06
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.07
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 66286759
5-bromo-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 79954886
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 103146606
4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146607
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 103146608
4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146609
5-bromo-4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146620
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 103146621
4-hydroxy-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146622
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146644
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146645
5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473478

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one (CID 103146619) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)F)nc(O)c1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is KDYXTHJLWDDLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2O3/c9-6-7(14)12-5(13-8(6)15)1-2-16-3-4(10)11/h4H,1-3H2,(H2,12,13,14,15).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 299.07 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103146619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).