5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one

C8H10BrClN2OS — CID 114599175

IUPAC5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CCCl)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H10BrClN2OS/c1-5(2-3-10)14-8-6(9)7(13)11-4-12-8/h4-5H,2-3H2,1H3,(H,11,12,13)
InChIKeyRWYBQFYQSQPYCY-UHFFFAOYSA-N
MW297.61 g/mol
LogP2.64
Rot. Bonds4

About 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one

5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114599175) has the molecular formula C8H10BrClN2OS and a molecular weight of 297.61 g/mol. Its IUPAC name is 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114599175
Molecular FormulaC8H10BrClN2OS
Molecular Weight297.61 g/mol
Exact Mass295.94
IUPAC Name5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CCCl)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H10BrClN2OS/c1-5(2-3-10)14-8-6(9)7(13)11-4-12-8/h4-5H,2-3H2,1H3,(H,11,12,13)
InChIKeyRWYBQFYQSQPYCY-UHFFFAOYSA-N
XLogP2.64
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.61
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754028
5-bromo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754048
5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754065
5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
CID 114599167
5-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599171
4-(4-chlorobutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114599176
5-chloro-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599178
5-bromo-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one
CID 114599179
5-bromo-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599183
5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790941
5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791052

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one (CID 114599175) is 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one is CC(CCCl)Sc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is RWYBQFYQSQPYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2OS/c1-5(2-3-10)14-8-6(9)7(13)11-4-12-8/h4-5H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 297.61 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114599175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).