5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

C6H7BrN2OS — CID 135431957

IUPAC5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C6H7BrN2OS/c1-3-4(7)5(10)9-6(8-3)11-2/h1-2H3,(H,8,9,10)
InChIKeyNJUVWXITDRZBKE-UHFFFAOYSA-N
MW235.11 g/mol
LogP1.56
Rot. Bonds1

About 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135431957) has the molecular formula C6H7BrN2OS and a molecular weight of 235.11 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135431957
Molecular FormulaC6H7BrN2OS
Molecular Weight235.11 g/mol
Exact Mass233.95
IUPAC Name5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C6H7BrN2OS/c1-3-4(7)5(10)9-6(8-3)11-2/h1-2H3,(H,8,9,10)
InChIKeyNJUVWXITDRZBKE-UHFFFAOYSA-N
XLogP1.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135431957) is 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is NJUVWXITDRZBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2OS/c1-3-4(7)5(10)9-6(8-3)11-2/h1-2H3,(H,8,9,10).
What are the key properties of 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 235.11 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135431957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).