2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid

C7H7BrN2O3S — CID 83867179

IUPAC2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid
SMILESCSc1nc(=O)[nH]c(CC(=O)O)c1Br
InChIInChI=1S/C7H7BrN2O3S/c1-14-6-5(8)3(2-4(11)12)9-7(13)10-6/h2H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyXSZGRBJCEQLKPZ-UHFFFAOYSA-N
MW279.12 g/mol
LogP0.88
Rot. Bonds3

About 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid

2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid (PubChem CID 83867179) has the molecular formula C7H7BrN2O3S and a molecular weight of 279.12 g/mol. Its IUPAC name is 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid
PubChem CID83867179
Molecular FormulaC7H7BrN2O3S
Molecular Weight279.12 g/mol
Exact Mass277.94
IUPAC Name2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid
SMILESCSc1nc(=O)[nH]c(CC(=O)O)c1Br
InChIInChI=1S/C7H7BrN2O3S/c1-14-6-5(8)3(2-4(11)12)9-7(13)10-6/h2H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyXSZGRBJCEQLKPZ-UHFFFAOYSA-N
XLogP0.88
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid (CID 83867179) is 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid is CSc1nc(=O)[nH]c(CC(=O)O)c1Br.
What is the InChIKey of 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid?
The InChIKey is XSZGRBJCEQLKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3S/c1-14-6-5(8)3(2-4(11)12)9-7(13)10-6/h2H2,1H3,(H,11,12)(H,9,10,13).
What are the key properties of 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid?
2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid has a molecular weight of 279.12 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylsulfanyl-2-oxo-1H-pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 83867179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).