4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid

C8H9BrN2O3 — CID 66309114

IUPAC4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid
SMILESO=C(O)CCCn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O3/c9-6-4-10-5-11(8(6)14)3-1-2-7(12)13/h4-5H,1-3H2,(H,12,13)
InChIKeyPMFCDJBSBMTWGZ-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.87
Rot. Bonds4

About 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid

4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid (PubChem CID 66309114) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid
PubChem CID66309114
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid
SMILESO=C(O)CCCn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O3/c9-6-4-10-5-11(8(6)14)3-1-2-7(12)13/h4-5H,1-3H2,(H,12,13)
InChIKeyPMFCDJBSBMTWGZ-UHFFFAOYSA-N
XLogP0.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid?
The IUPAC name of 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid (CID 66309114) is 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid is O=C(O)CCCn1cncc(Br)c1=O.
What is the InChIKey of 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid?
The InChIKey is PMFCDJBSBMTWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c9-6-4-10-5-11(8(6)14)3-1-2-7(12)13/h4-5H,1-3H2,(H,12,13).
What are the key properties of 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid?
4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid has a molecular weight of 261.07 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-oxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 66309114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).