2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid

C14H12ClFN2O3 — CID 104572728

IUPAC2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
SMILESCOc1ncc(Cl)c(C(Cc2cccc(F)c2)C(=O)O)n1
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-17-7-11(15)12(18-14)10(13(19)20)6-8-3-2-4-9(16)5-8/h2-5,7,10H,6H2,1H3,(H,19,20)
InChIKeyGLTSVHXXKVIOIR-UHFFFAOYSA-N
MW310.71 g/mol
LogP2.69
Rot. Bonds5

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

2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid (PubChem CID 104572728) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
PubChem CID104572728
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
SMILESCOc1ncc(Cl)c(C(Cc2cccc(F)c2)C(=O)O)n1
InChIInChI=1S/C14H12ClFN2O3/c1-21-14-17-7-11(15)12(18-14)10(13(19)20)6-8-3-2-4-9(16)5-8/h2-5,7,10H,6H2,1H3,(H,19,20)
InChIKeyGLTSVHXXKVIOIR-UHFFFAOYSA-N
XLogP2.69
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenyl)-2-(3-methylpyrazin-2-yl)propanoic acid
CID 104572711
3-(3-fluorophenyl)-2-(6-methoxypyrazin-2-yl)propanoic acid
CID 104572677
2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
CID 113428182
3-(3-fluorophenyl)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 82140408
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700
3-(3-methoxyphenyl)-2-(3-methylpyrazin-2-yl)propanoic acid
CID 104572414
2-(2,6-dichlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 82141109
3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid
CID 104572725
3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid
CID 104572729
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-(5-fluoropyrimidin-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 104606826

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid (CID 104572728) is 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid is COc1ncc(Cl)c(C(Cc2cccc(F)c2)C(=O)O)n1.
What is the InChIKey of 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid?
The InChIKey is GLTSVHXXKVIOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-21-14-17-7-11(15)12(18-14)10(13(19)20)6-8-3-2-4-9(16)5-8/h2-5,7,10H,6H2,1H3,(H,19,20).
What are the key properties of 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid?
2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid has a molecular weight of 310.71 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 104572728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).