3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid

C16H17FN2O2 — CID 61269026

IUPAC3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1ccc(-c2nc(C)c(CCC(=O)O)c(C)n2)cc1F
InChIInChI=1S/C16H17FN2O2/c1-9-4-5-12(8-14(9)17)16-18-10(2)13(11(3)19-16)6-7-15(20)21/h4-5,8H,6-7H2,1-3H3,(H,20,21)
InChIKeyLANSPULPAAUMJE-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.23
Rot. Bonds4

About 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid

3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 61269026) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID61269026
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1ccc(-c2nc(C)c(CCC(=O)O)c(C)n2)cc1F
InChIInChI=1S/C16H17FN2O2/c1-9-4-5-12(8-14(9)17)16-18-10(2)13(11(3)19-16)6-7-15(20)21/h4-5,8H,6-7H2,1-3H3,(H,20,21)
InChIKeyLANSPULPAAUMJE-UHFFFAOYSA-N
XLogP3.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 61269026) is 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1ccc(-c2nc(C)c(CCC(=O)O)c(C)n2)cc1F.
What is the InChIKey of 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is LANSPULPAAUMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-9-4-5-12(8-14(9)17)16-18-10(2)13(11(3)19-16)6-7-15(20)21/h4-5,8H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 61269026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).