2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C9H8BrF3N4O3 — CID 71851341

IUPAC2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(Cn1cncc(Br)c1=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H8BrF3N4O3/c10-5-1-14-4-17(7(5)19)2-6(18)16-8(20)15-3-9(11,12)13/h1,4H,2-3H2,(H2,15,16,18,20)
InChIKeyXLVIVSBWRNPJAZ-UHFFFAOYSA-N
MW357.09 g/mol
LogP0.39
Rot. Bonds3

About 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 71851341) has the molecular formula C9H8BrF3N4O3 and a molecular weight of 357.09 g/mol. Its IUPAC name is 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID71851341
Molecular FormulaC9H8BrF3N4O3
Molecular Weight357.09 g/mol
Exact Mass355.97
IUPAC Name2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(Cn1cncc(Br)c1=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H8BrF3N4O3/c10-5-1-14-4-17(7(5)19)2-6(18)16-8(20)15-3-9(11,12)13/h1,4H,2-3H2,(H2,15,16,18,20)
InChIKeyXLVIVSBWRNPJAZ-UHFFFAOYSA-N
XLogP0.39
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 71851341) is 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is O=C(Cn1cncc(Br)c1=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is XLVIVSBWRNPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N4O3/c10-5-1-14-4-17(7(5)19)2-6(18)16-8(20)15-3-9(11,12)13/h1,4H,2-3H2,(H2,15,16,18,20).
What are the key properties of 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 357.09 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 71851341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).