3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid

C13H10BrClN2O2 — CID 104573212

IUPAC3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)c1ncc(Cl)cn1
InChIInChI=1S/C13H10BrClN2O2/c14-9-3-1-2-8(4-9)5-11(13(18)19)12-16-6-10(15)7-17-12/h1-4,6-7,11H,5H2,(H,18,19)
InChIKeyDFHGNFIVEYSBIA-UHFFFAOYSA-N
MW341.59 g/mol
LogP3.30
Rot. Bonds4

About 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid

3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid (PubChem CID 104573212) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
PubChem CID104573212
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)c1ncc(Cl)cn1
InChIInChI=1S/C13H10BrClN2O2/c14-9-3-1-2-8(4-9)5-11(13(18)19)12-16-6-10(15)7-17-12/h1-4,6-7,11H,5H2,(H,18,19)
InChIKeyDFHGNFIVEYSBIA-UHFFFAOYSA-N
XLogP3.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104573378
2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid
CID 107000020
2-(3-bromo-5-chloro-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 114838814
3-(3-bromophenyl)-2-(2-methyl-4-pyridinyl)propanoic acid
CID 113482995
2-(5-bromo-3-methyl-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 104573362
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
CID 104573110
3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
CID 104606821
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid
CID 104573176
3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 104573231

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid (CID 104573212) is 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid is O=C(O)C(Cc1cccc(Br)c1)c1ncc(Cl)cn1.
What is the InChIKey of 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid?
The InChIKey is DFHGNFIVEYSBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-9-3-1-2-8(4-9)5-11(13(18)19)12-16-6-10(15)7-17-12/h1-4,6-7,11H,5H2,(H,18,19).
What are the key properties of 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid?
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid has a molecular weight of 341.59 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 104573212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).