5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one

C6H5BrF2N2O — CID 136931250

IUPAC5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
SMILESCC(F)(F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C6H5BrF2N2O/c1-6(8,9)4-3(7)5(12)11-2-10-4/h2H,1H3,(H,10,11,12)
InChIKeyOJNLKLNUAKIHEW-UHFFFAOYSA-N
MW239.02 g/mol
LogP1.64
Rot. Bonds1

About 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one

5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one (PubChem CID 136931250) has the molecular formula C6H5BrF2N2O and a molecular weight of 239.02 g/mol. Its IUPAC name is 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
PubChem CID136931250
Molecular FormulaC6H5BrF2N2O
Molecular Weight239.02 g/mol
Exact Mass237.96
IUPAC Name5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
SMILESCC(F)(F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C6H5BrF2N2O/c1-6(8,9)4-3(7)5(12)11-2-10-4/h2H,1H3,(H,10,11,12)
InChIKeyOJNLKLNUAKIHEW-UHFFFAOYSA-N
XLogP1.64
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 135997677
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623
5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842343
4-(2-amino-2-methylpropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586457
5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135850586
5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 151504081
5-bromo-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955956
5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde
CID 136981407
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-[2-[ethyl(methyl)amino]ethylamino]-1H-pyrimidin-6-one
CID 136956563
4-[(4-amino-2,2-dimethylbutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136857340
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956238

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one (CID 136931250) is 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one is CC(F)(F)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is OJNLKLNUAKIHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF2N2O/c1-6(8,9)4-3(7)5(12)11-2-10-4/h2H,1H3,(H,10,11,12).
What are the key properties of 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one?
5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 239.02 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136931250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).