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

C15H14F2N2O2 — CID 61268111

IUPAC3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(F)c(F)c2)nc(C)c1CCC(=O)O
InChIInChI=1S/C15H14F2N2O2/c1-8-11(4-6-14(20)21)9(2)19-15(18-8)10-3-5-12(16)13(17)7-10/h3,5,7H,4,6H2,1-2H3,(H,20,21)
InChIKeyLMYZOOXKSZFJGA-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.06
Rot. Bonds4

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

3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 61268111) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID61268111
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(F)c(F)c2)nc(C)c1CCC(=O)O
InChIInChI=1S/C15H14F2N2O2/c1-8-11(4-6-14(20)21)9(2)19-15(18-8)10-3-5-12(16)13(17)7-10/h3,5,7H,4,6H2,1-2H3,(H,20,21)
InChIKeyLMYZOOXKSZFJGA-UHFFFAOYSA-N
XLogP3.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 61268111) is 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(-c2ccc(F)c(F)c2)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is LMYZOOXKSZFJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-8-11(4-6-14(20)21)9(2)19-15(18-8)10-3-5-12(16)13(17)7-10/h3,5,7H,4,6H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 61268111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).