3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

C8H9BrN2O3 — CID 66309595

IUPAC3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncn(CCC(=O)O)c(=O)c1Br
InChIInChI=1S/C8H9BrN2O3/c1-5-7(9)8(14)11(4-10-5)3-2-6(12)13/h4H,2-3H2,1H3,(H,12,13)
InChIKeyQORQURQOQFSBEC-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.79
Rot. Bonds3

About 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66309595) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66309595
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncn(CCC(=O)O)c(=O)c1Br
InChIInChI=1S/C8H9BrN2O3/c1-5-7(9)8(14)11(4-10-5)3-2-6(12)13/h4H,2-3H2,1H3,(H,12,13)
InChIKeyQORQURQOQFSBEC-UHFFFAOYSA-N
XLogP0.79
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 66309595) is 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is Cc1ncn(CCC(=O)O)c(=O)c1Br.
What is the InChIKey of 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is QORQURQOQFSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-5-7(9)8(14)11(4-10-5)3-2-6(12)13/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 261.07 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66309595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).