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

C8H8BrF3N2O2 — CID 103146645

IUPAC5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)ncc1Br
InChIInChI=1S/C8H8BrF3N2O2/c9-5-3-13-6(14-7(5)15)1-2-16-4-8(10,11)12/h3H,1-2,4H2,(H,13,14,15)
InChIKeyRCALZDKLPBIEBS-UHFFFAOYSA-N
MW301.06 g/mol
LogP1.65
Rot. Bonds4

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

5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 103146645) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID103146645
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)ncc1Br
InChIInChI=1S/C8H8BrF3N2O2/c9-5-3-13-6(14-7(5)15)1-2-16-4-8(10,11)12/h3H,1-2,4H2,(H,13,14,15)
InChIKeyRCALZDKLPBIEBS-UHFFFAOYSA-N
XLogP1.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146644
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-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 103146645) is 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)(F)F)ncc1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is RCALZDKLPBIEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c9-5-3-13-6(14-7(5)15)1-2-16-4-8(10,11)12/h3H,1-2,4H2,(H,13,14,15).
What are the key properties of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 301.06 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 103146645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).