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

C13H18F2N2O3 — CID 103150071

IUPAC3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCOCC(F)F)nc(C)c1CCC(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-8-10(3-4-13(18)19)9(2)17-12(16-8)5-6-20-7-11(14)15/h11H,3-7H2,1-2H3,(H,18,19)
InChIKeyFXBGTBMFDKXPRA-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.93
Rot. Bonds8

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

3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 103150071) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID103150071
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(CCOCC(F)F)nc(C)c1CCC(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-8-10(3-4-13(18)19)9(2)17-12(16-8)5-6-20-7-11(14)15/h11H,3-7H2,1-2H3,(H,18,19)
InChIKeyFXBGTBMFDKXPRA-UHFFFAOYSA-N
XLogP1.93
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 103150071) is 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(CCOCC(F)F)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is FXBGTBMFDKXPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-8-10(3-4-13(18)19)9(2)17-12(16-8)5-6-20-7-11(14)15/h11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid?
3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 288.29 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 103150071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).