2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid

C14H13BrN2O2 — CID 104573110

IUPAC2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)c2ncc(Br)cn2)cc1
InChIInChI=1S/C14H13BrN2O2/c1-9-2-4-10(5-3-9)6-12(14(18)19)13-16-7-11(15)8-17-13/h2-5,7-8,12H,6H2,1H3,(H,18,19)
InChIKeyVWFWXNKOASRROI-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.96
Rot. Bonds4

About 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid

2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid (PubChem CID 104573110) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
PubChem CID104573110
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)c2ncc(Br)cn2)cc1
InChIInChI=1S/C14H13BrN2O2/c1-9-2-4-10(5-3-9)6-12(14(18)19)13-16-7-11(15)8-17-13/h2-5,7-8,12H,6H2,1H3,(H,18,19)
InChIKeyVWFWXNKOASRROI-UHFFFAOYSA-N
XLogP2.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
CID 104606821
2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 106879276
2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 114838809
2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
CID 105368877
2-(5-fluoropyrimidin-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 104606826
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
CID 104573212
3-(3-chlorophenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104573378
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid
CID 107000017
3-(4-fluorophenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104572984
3-(4-chlorophenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104573413

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid (CID 104573110) is 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(C(=O)O)c2ncc(Br)cn2)cc1.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is VWFWXNKOASRROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9-2-4-10(5-3-9)6-12(14(18)19)13-16-7-11(15)8-17-13/h2-5,7-8,12H,6H2,1H3,(H,18,19).
What are the key properties of 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid?
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 321.17 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 104573110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).