3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid

C16H17FN2O2 — CID 104572729

IUPAC3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid
SMILESCCCc1cc(C(Cc2cccc(F)c2)C(=O)O)ncn1
InChIInChI=1S/C16H17FN2O2/c1-2-4-13-9-15(19-10-18-13)14(16(20)21)8-11-5-3-6-12(17)7-11/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,20,21)
InChIKeyOSOJUJRBBVTYEI-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.98
Rot. Bonds6

About 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid

3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid (PubChem CID 104572729) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid
PubChem CID104572729
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid
SMILESCCCc1cc(C(Cc2cccc(F)c2)C(=O)O)ncn1
InChIInChI=1S/C16H17FN2O2/c1-2-4-13-9-15(19-10-18-13)14(16(20)21)8-11-5-3-6-12(17)7-11/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,20,21)
InChIKeyOSOJUJRBBVTYEI-UHFFFAOYSA-N
XLogP2.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid
CID 104572647
3-(3-fluorophenyl)-2-(3-methylpyrazin-2-yl)propanoic acid
CID 104572711
3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
CID 104573375
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700
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-methoxyphenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
CID 104572433
1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one
CID 174373565
3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid
CID 104572725
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid (CID 104572729) is 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid is CCCc1cc(C(Cc2cccc(F)c2)C(=O)O)ncn1.
What is the InChIKey of 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid?
The InChIKey is OSOJUJRBBVTYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-4-13-9-15(19-10-18-13)14(16(20)21)8-11-5-3-6-12(17)7-11/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,20,21).
What are the key properties of 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid?
3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid is sourced from PubChem (CID 104572729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).