5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one

C6H7BrN2OS — CID 3264666

IUPAC5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1ncc(Br)c(=O)n1C
InChIInChI=1S/C6H7BrN2OS/c1-9-5(10)4(7)3-8-6(9)11-2/h3H,1-2H3
InChIKeyRQCGQRXVWJCBGM-UHFFFAOYSA-N
MW235.11 g/mol
LogP1.26
Rot. Bonds1

About 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one

5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 3264666) has the molecular formula C6H7BrN2OS and a molecular weight of 235.11 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID3264666
Molecular FormulaC6H7BrN2OS
Molecular Weight235.11 g/mol
Exact Mass233.95
IUPAC Name5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1ncc(Br)c(=O)n1C
InChIInChI=1S/C6H7BrN2OS/c1-9-5(10)4(7)3-8-6(9)11-2/h3H,1-2H3
InChIKeyRQCGQRXVWJCBGM-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 3264666) is 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one is CSc1ncc(Br)c(=O)n1C.
What is the InChIKey of 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is RQCGQRXVWJCBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2OS/c1-9-5(10)4(7)3-8-6(9)11-2/h3H,1-2H3.
What are the key properties of 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one?
5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 235.11 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 3264666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).