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

C9H11BrN2O2 — CID 66309033

IUPAC5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one
SMILESCCC(=O)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O2/c1-3-7(13)5-12-6(2)11-4-8(10)9(12)14/h4H,3,5H2,1-2H3
InChIKeyQINOBAJFKZWZDC-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.29
Rot. Bonds3

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

5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one (PubChem CID 66309033) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one
PubChem CID66309033
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one
SMILESCCC(=O)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O2/c1-3-7(13)5-12-6(2)11-4-8(10)9(12)14/h4H,3,5H2,1-2H3
InChIKeyQINOBAJFKZWZDC-UHFFFAOYSA-N
XLogP1.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one (CID 66309033) is 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one is CCC(=O)Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one?
The InChIKey is QINOBAJFKZWZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-3-7(13)5-12-6(2)11-4-8(10)9(12)14/h4H,3,5H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one has a molecular weight of 259.10 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(2-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 66309033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).