3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid

C13H11BrN2O2 — CID 145005858

IUPAC3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ncc(Br)cn2)cc1
InChIInChI=1S/C13H11BrN2O2/c14-11-7-15-13(16-8-11)10-4-1-9(2-5-10)3-6-12(17)18/h1-2,4-5,7-8H,3,6H2,(H,17,18)
InChIKeyBGAYVIUUOGMDOZ-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.92
Rot. Bonds4

About 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid

3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid (PubChem CID 145005858) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid
PubChem CID145005858
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ncc(Br)cn2)cc1
InChIInChI=1S/C13H11BrN2O2/c14-11-7-15-13(16-8-11)10-4-1-9(2-5-10)3-6-12(17)18/h1-2,4-5,7-8H,3,6H2,(H,17,18)
InChIKeyBGAYVIUUOGMDOZ-UHFFFAOYSA-N
XLogP2.92
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid
CID 70190328
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
5-bromo-2-phenylpyrimidine
CID 14387745
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660
3-[2-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid
CID 82384666
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(2-carboxyethyl)phenolate
CID 101364536
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid (CID 145005858) is 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(-c2ncc(Br)cn2)cc1.
What is the InChIKey of 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid?
The InChIKey is BGAYVIUUOGMDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-11-7-15-13(16-8-11)10-4-1-9(2-5-10)3-6-12(17)18/h1-2,4-5,7-8H,3,6H2,(H,17,18).
What are the key properties of 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid?
3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid has a molecular weight of 307.15 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 145005858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).