2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid

C7H7BrN2O3S — CID 21099563

IUPAC2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid
SMILESCSc1ncc(Br)c(=O)n1CC(=O)O
InChIInChI=1S/C7H7BrN2O3S/c1-14-7-9-2-4(8)6(13)10(7)3-5(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyROOCNZQMLMJLAS-UHFFFAOYSA-N
MW279.12 g/mol
LogP0.81
Rot. Bonds3

About 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid

2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid (PubChem CID 21099563) has the molecular formula C7H7BrN2O3S and a molecular weight of 279.12 g/mol. Its IUPAC name is 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid
PubChem CID21099563
Molecular FormulaC7H7BrN2O3S
Molecular Weight279.12 g/mol
Exact Mass277.94
IUPAC Name2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid
SMILESCSc1ncc(Br)c(=O)n1CC(=O)O
InChIInChI=1S/C7H7BrN2O3S/c1-14-7-9-2-4(8)6(13)10(7)3-5(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyROOCNZQMLMJLAS-UHFFFAOYSA-N
XLogP0.81
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid (CID 21099563) is 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid is CSc1ncc(Br)c(=O)n1CC(=O)O.
What is the InChIKey of 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid?
The InChIKey is ROOCNZQMLMJLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3S/c1-14-7-9-2-4(8)6(13)10(7)3-5(11)12/h2H,3H2,1H3,(H,11,12).
What are the key properties of 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid?
2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid has a molecular weight of 279.12 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 21099563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).