2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid

C13H10BrFN2O2 — CID 113428182

IUPAC2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(F)c1)c1ncncc1Br
InChIInChI=1S/C13H10BrFN2O2/c14-11-6-16-7-17-12(11)10(13(18)19)5-8-2-1-3-9(15)4-8/h1-4,6-7,10H,5H2,(H,18,19)
InChIKeyZNPPYJHJARBIDZ-UHFFFAOYSA-N
MW325.14 g/mol
LogP2.79
Rot. Bonds4

About 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid

2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid (PubChem CID 113428182) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
PubChem CID113428182
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(F)c1)c1ncncc1Br
InChIInChI=1S/C13H10BrFN2O2/c14-11-6-16-7-17-12(11)10(13(18)19)5-8-2-1-3-9(15)4-8/h1-4,6-7,10H,5H2,(H,18,19)
InChIKeyZNPPYJHJARBIDZ-UHFFFAOYSA-N
XLogP2.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluorophenyl)-2-(3-methylpyrazin-2-yl)propanoic acid
CID 104572711
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700
2-(3-bromo-5-chloro-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 114838814
2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
CID 104572728
3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid
CID 104572729
3-(3-fluorophenyl)-2-(6-methoxypyrazin-2-yl)propanoic acid
CID 104572677
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-[5,6-bis(phenylmethoxy)pyrimidin-4-yl]-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 146571106
3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid
CID 104572725
2-[(3-fluorophenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62251169
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid (CID 113428182) is 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid is O=C(O)C(Cc1cccc(F)c1)c1ncncc1Br.
What is the InChIKey of 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid?
The InChIKey is ZNPPYJHJARBIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-11-6-16-7-17-12(11)10(13(18)19)5-8-2-1-3-9(15)4-8/h1-4,6-7,10H,5H2,(H,18,19).
What are the key properties of 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid?
2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid has a molecular weight of 325.14 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 113428182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).