3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid

C16H17FN2O2 — CID 61268295

IUPAC3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(Cc2cccc(F)c2)nc(C)c1CCC(=O)O
InChIInChI=1S/C16H17FN2O2/c1-10-14(6-7-16(20)21)11(2)19-15(18-10)9-12-4-3-5-13(17)8-12/h3-5,8H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyKRYKHEDIQGEMSO-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.84
Rot. Bonds5

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

3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 61268295) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID61268295
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(Cc2cccc(F)c2)nc(C)c1CCC(=O)O
InChIInChI=1S/C16H17FN2O2/c1-10-14(6-7-16(20)21)11(2)19-15(18-10)9-12-4-3-5-13(17)8-12/h3-5,8H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyKRYKHEDIQGEMSO-UHFFFAOYSA-N
XLogP2.84
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 61268295) is 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(Cc2cccc(F)c2)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is KRYKHEDIQGEMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10-14(6-7-16(20)21)11(2)19-15(18-10)9-12-4-3-5-13(17)8-12/h3-5,8H,6-7,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 61268295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).