2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid

C7H6BrFN2O3 — CID 81298162

IUPAC2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESCc1ncc(Br)c(=O)n1C(F)C(=O)O
InChIInChI=1S/C7H6BrFN2O3/c1-3-10-2-4(8)6(12)11(3)5(9)7(13)14/h2,5H,1H3,(H,13,14)
InChIKeyXWBQTAPYRINUNS-UHFFFAOYSA-N
MW265.04 g/mol
LogP0.87
Rot. Bonds2

About 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid

2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid (PubChem CID 81298162) has the molecular formula C7H6BrFN2O3 and a molecular weight of 265.04 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid
PubChem CID81298162
Molecular FormulaC7H6BrFN2O3
Molecular Weight265.04 g/mol
Exact Mass263.95
IUPAC Name2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESCc1ncc(Br)c(=O)n1C(F)C(=O)O
InChIInChI=1S/C7H6BrFN2O3/c1-3-10-2-4(8)6(12)11(3)5(9)7(13)14/h2,5H,1H3,(H,13,14)
InChIKeyXWBQTAPYRINUNS-UHFFFAOYSA-N
XLogP0.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.04
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid (CID 81298162) is 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid is Cc1ncc(Br)c(=O)n1C(F)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid?
The InChIKey is XWBQTAPYRINUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFN2O3/c1-3-10-2-4(8)6(12)11(3)5(9)7(13)14/h2,5H,1H3,(H,13,14).
What are the key properties of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid?
2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid has a molecular weight of 265.04 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81298162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).