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

C8H9BrN2O3 — CID 66309643

IUPAC2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncc(Br)c(=O)n1C(C)C(=O)O
InChIInChI=1S/C8H9BrN2O3/c1-4(8(13)14)11-5(2)10-3-6(9)7(11)12/h3-4H,1-2H3,(H,13,14)
InChIKeyRSNSZJICQGYALM-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.96
Rot. Bonds2

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

2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66309643) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66309643
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncc(Br)c(=O)n1C(C)C(=O)O
InChIInChI=1S/C8H9BrN2O3/c1-4(8(13)14)11-5(2)10-3-6(9)7(11)12/h3-4H,1-2H3,(H,13,14)
InChIKeyRSNSZJICQGYALM-UHFFFAOYSA-N
XLogP0.96
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.96
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)propanoic acid?
The IUPAC name of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 66309643) is 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid is Cc1ncc(Br)c(=O)n1C(C)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is RSNSZJICQGYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-4(8(13)14)11-5(2)10-3-6(9)7(11)12/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid?
2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 261.07 g/mol, XLogP of 0.96, 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)propanoic acid is sourced from PubChem (CID 66309643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).