2-(4-pyrimidin-4-ylphenyl)propanoic acid

C13H12N2O2 — CID 142788685

IUPAC2-(4-pyrimidin-4-ylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccncn2)cc1
InChIInChI=1S/C13H12N2O2/c1-9(13(16)17)10-2-4-11(5-3-10)12-6-7-14-8-15-12/h2-9H,1H3,(H,16,17)
InChIKeyDHEZGHOPRKLCTF-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.33
Rot. Bonds3

About 2-(4-pyrimidin-4-ylphenyl)propanoic acid

2-(4-pyrimidin-4-ylphenyl)propanoic acid (PubChem CID 142788685) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(4-pyrimidin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-pyrimidin-4-ylphenyl)propanoic acid
PubChem CID142788685
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-(4-pyrimidin-4-ylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccncn2)cc1
InChIInChI=1S/C13H12N2O2/c1-9(13(16)17)10-2-4-11(5-3-10)12-6-7-14-8-15-12/h2-9H,1H3,(H,16,17)
InChIKeyDHEZGHOPRKLCTF-UHFFFAOYSA-N
XLogP2.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
CID 154512610
2-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
CID 117332408
3-(4-pyrimidin-4-ylanilino)benzoic acid
CID 164589819
4-[4-(4-bromophenyl)phenyl]pyrimidine
CID 174799643
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
(2S)-2-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]propanoic acid
CID 15941789
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
5-pyrimidin-4-ylpyridin-2-amine
CID 130447007
(4-pyrimidin-4-ylphenyl)methanamine
CID 28815273

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-4-ylphenyl)propanoic acid?
The IUPAC name of 2-(4-pyrimidin-4-ylphenyl)propanoic acid (CID 142788685) is 2-(4-pyrimidin-4-ylphenyl)propanoic acid.
What is the SMILES notation for 2-(4-pyrimidin-4-ylphenyl)propanoic acid?
The canonical SMILES for 2-(4-pyrimidin-4-ylphenyl)propanoic acid is CC(C(=O)O)c1ccc(-c2ccncn2)cc1.
What is the InChIKey of 2-(4-pyrimidin-4-ylphenyl)propanoic acid?
The InChIKey is DHEZGHOPRKLCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9(13(16)17)10-2-4-11(5-3-10)12-6-7-14-8-15-12/h2-9H,1H3,(H,16,17).
What are the key properties of 2-(4-pyrimidin-4-ylphenyl)propanoic acid?
2-(4-pyrimidin-4-ylphenyl)propanoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 142788685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).