5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one

C8H11BrN2OS — CID 114791052

IUPAC5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2OS/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyMBKZMLUWCVUISB-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.42
Rot. Bonds3

About 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 114791052) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID114791052
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2OS/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyMBKZMLUWCVUISB-UHFFFAOYSA-N
XLogP2.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Amino-5-bromo-2-(ethylthio)pyrimidin-4-ol
CID 135473140
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354910
5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
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-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771146
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574060
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574092
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574102
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574112

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 114791052) is 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one is CCC(C)Sc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is MBKZMLUWCVUISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 263.16 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).