5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one

C8H6BrF5N2O2 — CID 149328876

IUPAC5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCn1c(OCC(F)(F)C(F)(F)F)ncc(Br)c1=O
InChIInChI=1S/C8H6BrF5N2O2/c1-16-5(17)4(9)2-15-6(16)18-3-7(10,11)8(12,13)14/h2H,3H2,1H3
InChIKeyYBXSWCYNTQRVRK-UHFFFAOYSA-N
MW337.04 g/mol
LogP2.12
Rot. Bonds3

About 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one

5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (PubChem CID 149328876) has the molecular formula C8H6BrF5N2O2 and a molecular weight of 337.04 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
PubChem CID149328876
Molecular FormulaC8H6BrF5N2O2
Molecular Weight337.04 g/mol
Exact Mass335.95
IUPAC Name5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCn1c(OCC(F)(F)C(F)(F)F)ncc(Br)c1=O
InChIInChI=1S/C8H6BrF5N2O2/c1-16-5(17)4(9)2-15-6(16)18-3-7(10,11)8(12,13)14/h2H,3H2,1H3
InChIKeyYBXSWCYNTQRVRK-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.04
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-(2,2-difluoropropoxy)-3-methylpyrimidin-4-one
CID 157992189
5-Bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705702
5-Bromo-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705704
5-Bromo-3-(ethoxymethyl)pyrimidin-4-one
CID 66309143

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (CID 149328876) is 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is Cn1c(OCC(F)(F)C(F)(F)F)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The InChIKey is YBXSWCYNTQRVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF5N2O2/c1-16-5(17)4(9)2-15-6(16)18-3-7(10,11)8(12,13)14/h2H,3H2,1H3.
What are the key properties of 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one has a molecular weight of 337.04 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is sourced from PubChem (CID 149328876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).