5-bromo-3-(2-oxobutyl)pyrimidin-4-one

C8H9BrN2O2 — CID 66309136

IUPAC5-bromo-3-(2-oxobutyl)pyrimidin-4-one
SMILESCCC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O2/c1-2-6(12)4-11-5-10-3-7(9)8(11)13/h3,5H,2,4H2,1H3
InChIKeyFCGBNXZLCPRIOZ-UHFFFAOYSA-N
MW245.08 g/mol
LogP0.98
Rot. Bonds3

About 5-bromo-3-(2-oxobutyl)pyrimidin-4-one

5-bromo-3-(2-oxobutyl)pyrimidin-4-one (PubChem CID 66309136) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 5-bromo-3-(2-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-oxobutyl)pyrimidin-4-one
PubChem CID66309136
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name5-bromo-3-(2-oxobutyl)pyrimidin-4-one
SMILESCCC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O2/c1-2-6(12)4-11-5-10-3-7(9)8(11)13/h3,5H,2,4H2,1H3
InChIKeyFCGBNXZLCPRIOZ-UHFFFAOYSA-N
XLogP0.98
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-oxobutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-oxobutyl)pyrimidin-4-one (CID 66309136) is 5-bromo-3-(2-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-oxobutyl)pyrimidin-4-one is CCC(=O)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-oxobutyl)pyrimidin-4-one?
The InChIKey is FCGBNXZLCPRIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-2-6(12)4-11-5-10-3-7(9)8(11)13/h3,5H,2,4H2,1H3.
What are the key properties of 5-bromo-3-(2-oxobutyl)pyrimidin-4-one?
5-bromo-3-(2-oxobutyl)pyrimidin-4-one has a molecular weight of 245.08 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 66309136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).