2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid

C13H11BrN2O2 — CID 79440396

IUPAC2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
SMILESO=C(O)C(Cc1ncccn1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O2/c14-10-4-2-9(3-5-10)11(13(17)18)8-12-15-6-1-7-16-12/h1-7,11H,8H2,(H,17,18)
InChIKeyJBJZGQSIBDTTKX-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.65
Rot. Bonds4

About 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid

2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid (PubChem CID 79440396) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
PubChem CID79440396
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
SMILESO=C(O)C(Cc1ncccn1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O2/c14-10-4-2-9(3-5-10)11(13(17)18)8-12-15-6-1-7-16-12/h1-7,11H,8H2,(H,17,18)
InChIKeyJBJZGQSIBDTTKX-UHFFFAOYSA-N
XLogP2.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-(4-bromophenyl)butanoic acid
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CID 105404805
2-(4-bromophenyl)-3-(2,3-difluorophenyl)propanoic acid
CID 79440089
2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
CID 82868711
2-(4-bromophenyl)pent-4-ynoic acid
CID 79440084
3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
CID 20984736
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2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid?
The IUPAC name of 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid (CID 79440396) is 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid is O=C(O)C(Cc1ncccn1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid?
The InChIKey is JBJZGQSIBDTTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-10-4-2-9(3-5-10)11(13(17)18)8-12-15-6-1-7-16-12/h1-7,11H,8H2,(H,17,18).
What are the key properties of 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid?
2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 307.15 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 79440396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).