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

C7H9BrN2OS — CID 115897560

IUPAC5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCSCCn1cncc(Br)c1=O
InChIInChI=1S/C7H9BrN2OS/c1-12-3-2-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3
InChIKeyVKUPKLFLWCOIIW-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.37
Rot. Bonds3

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

5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one (PubChem CID 115897560) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one
PubChem CID115897560
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCSCCn1cncc(Br)c1=O
InChIInChI=1S/C7H9BrN2OS/c1-12-3-2-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3
InChIKeyVKUPKLFLWCOIIW-UHFFFAOYSA-N
XLogP1.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.37
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-methylsulfanylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one (CID 115897560) is 5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one is CSCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The InChIKey is VKUPKLFLWCOIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c1-12-3-2-10-5-9-4-6(8)7(10)11/h4-5H,2-3H2,1H3.
What are the key properties of 5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one?
5-bromo-3-(2-methylsulfanylethyl)pyrimidin-4-one has a molecular weight of 249.13 g/mol, XLogP of 1.37, 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-methylsulfanylethyl)pyrimidin-4-one is sourced from PubChem (CID 115897560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).