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

C7H7BrN2O3 — CID 66309000

IUPAC2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid
SMILESCc1ncc(Br)c(=O)n1CC(=O)O
InChIInChI=1S/C7H7BrN2O3/c1-4-9-2-5(8)7(13)10(4)3-6(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyNCMXICFNSHFFGQ-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.40
Rot. Bonds2

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

2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid (PubChem CID 66309000) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid
PubChem CID66309000
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid
SMILESCc1ncc(Br)c(=O)n1CC(=O)O
InChIInChI=1S/C7H7BrN2O3/c1-4-9-2-5(8)7(13)10(4)3-6(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyNCMXICFNSHFFGQ-UHFFFAOYSA-N
XLogP0.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid (CID 66309000) is 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid is Cc1ncc(Br)c(=O)n1CC(=O)O.
What is the InChIKey of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid?
The InChIKey is NCMXICFNSHFFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-4-9-2-5(8)7(13)10(4)3-6(11)12/h2H,3H2,1H3,(H,11,12).
What are the key properties of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid?
2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid has a molecular weight of 247.05 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 66309000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).