5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

C6H2BrF5N2O — CID 135997677

IUPAC5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)C(F)(F)F)c1Br
InChIInChI=1S/C6H2BrF5N2O/c7-2-3(13-1-14-4(2)15)5(8,9)6(10,11)12/h1H,(H,13,14,15)
InChIKeyCYCUETWLWUJERU-UHFFFAOYSA-N
MW292.99 g/mol
LogP2.19
Rot. Bonds1

About 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (PubChem CID 135997677) has the molecular formula C6H2BrF5N2O and a molecular weight of 292.99 g/mol. Its IUPAC name is 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
PubChem CID135997677
Molecular FormulaC6H2BrF5N2O
Molecular Weight292.99 g/mol
Exact Mass291.93
IUPAC Name5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)C(F)(F)F)c1Br
InChIInChI=1S/C6H2BrF5N2O/c7-2-3(13-1-14-4(2)15)5(8,9)6(10,11)12/h1H,(H,13,14,15)
InChIKeyCYCUETWLWUJERU-UHFFFAOYSA-N
XLogP2.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.99
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (CID 135997677) is 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)C(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is CYCUETWLWUJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF5N2O/c7-2-3(13-1-14-4(2)15)5(8,9)6(10,11)12/h1H,(H,13,14,15).
What are the key properties of 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 292.99 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135997677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).