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

C8H9BrN2O3S — CID 114574142

IUPAC2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc[nH]c(=O)c1Br)C(=O)O
InChIInChI=1S/C8H9BrN2O3S/c1-8(2,7(13)14)15-6-4(9)5(12)10-3-11-6/h3H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyBKUJNGOAINGAEI-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.49
Rot. Bonds3

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

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 114574142) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID114574142
Molecular FormulaC8H9BrN2O3S
Molecular Weight293.14 g/mol
Exact Mass291.95
IUPAC Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc[nH]c(=O)c1Br)C(=O)O
InChIInChI=1S/C8H9BrN2O3S/c1-8(2,7(13)14)15-6-4(9)5(12)10-3-11-6/h3H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyBKUJNGOAINGAEI-UHFFFAOYSA-N
XLogP1.49
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (CID 114574142) is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc[nH]c(=O)c1Br)C(=O)O.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is BKUJNGOAINGAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3S/c1-8(2,7(13)14)15-6-4(9)5(12)10-3-11-6/h3H,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 293.14 g/mol, XLogP of 1.49, 3 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]-2-methylpropanoic acid is sourced from PubChem (CID 114574142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).