2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C8H9BrN2O3S — CID 105354910

IUPAC2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc[nH]c(=O)c1Br)C(=O)O
InChIInChI=1S/C8H9BrN2O3S/c1-2-4(8(13)14)15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyQJWPCFOZQAOEBD-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.49
Rot. Bonds4

About 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105354910) has the molecular formula C8H9BrN2O3S and a molecular weight of 293.14 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105354910
Molecular FormulaC8H9BrN2O3S
Molecular Weight293.14 g/mol
Exact Mass291.95
IUPAC Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc[nH]c(=O)c1Br)C(=O)O
InChIInChI=1S/C8H9BrN2O3S/c1-2-4(8(13)14)15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyQJWPCFOZQAOEBD-UHFFFAOYSA-N
XLogP1.49
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354805
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354872
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354985
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355059
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355198
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355350
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573937
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573947
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573957
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574060
2-[1-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 114574070
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574092

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105354910) is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CCC(Sc1nc[nH]c(=O)c1Br)C(=O)O.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is QJWPCFOZQAOEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3S/c1-2-4(8(13)14)15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 293.14 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105354910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).