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

C15H14BrFN2O2 — CID 82789431

IUPAC2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(F)c(Br)c2)nc(C)c1C(C)C(=O)O
InChIInChI=1S/C15H14BrFN2O2/c1-7(15(20)21)13-8(2)18-14(19-9(13)3)10-4-5-12(17)11(16)6-10/h4-7H,1-3H3,(H,20,21)
InChIKeyRTRJAGINERLDJO-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.85
Rot. Bonds3

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

2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 82789431) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID82789431
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(F)c(Br)c2)nc(C)c1C(C)C(=O)O
InChIInChI=1S/C15H14BrFN2O2/c1-7(15(20)21)13-8(2)18-14(19-9(13)3)10-4-5-12(17)11(16)6-10/h4-7H,1-3H3,(H,20,21)
InChIKeyRTRJAGINERLDJO-UHFFFAOYSA-N
XLogP3.85
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 82789431) is 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(-c2ccc(F)c(Br)c2)nc(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is RTRJAGINERLDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-7(15(20)21)13-8(2)18-14(19-9(13)3)10-4-5-12(17)11(16)6-10/h4-7H,1-3H3,(H,20,21).
What are the key properties of 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 353.19 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 82789431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).