3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid

C15H15BrN2O2 — CID 116900061

IUPAC3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nccc(-c2cccc(Br)c2)n1)C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-15(2,14(19)20)9-13-17-7-6-12(18-13)10-4-3-5-11(16)8-10/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeySOWOGGXYTDEEOB-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.56
Rot. Bonds4

About 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid

3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 116900061) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid
PubChem CID116900061
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nccc(-c2cccc(Br)c2)n1)C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-15(2,14(19)20)9-13-17-7-6-12(18-13)10-4-3-5-11(16)8-10/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeySOWOGGXYTDEEOB-UHFFFAOYSA-N
XLogP3.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(4-pyridin-4-ylpyrimidin-2-yl)propanoic acid
CID 116900064
4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid
CID 116899863
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
6-(3-bromophenyl)pyridine-2-carboxylic acid
CID 82378732
3-[4-(3-bromophenyl)-6-methylpyrimidin-2-yl]-2,2-dimethylpropan-1-amine
CID 116893114
3-[4-(4-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropan-1-amine
CID 116898418
6-(3-bromophenyl)-2-methylpyridine-3-carboxylic acid
CID 7131628
N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide
CID 22632293
methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156541265
2-[4-(3-bromophenyl)-2-pyridinyl]acetic acid
CID 82378249
2-[4-(3-bromophenyl)-6-phenylpyrimidin-2-yl]-4,6-diphenylpyrimidine
CID 154704995
2,2-dimethyl-3-([1,3]oxazolo[5,4-b]pyridin-2-yl)propanoic acid
CID 83859387

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid (CID 116900061) is 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nccc(-c2cccc(Br)c2)n1)C(=O)O.
What is the InChIKey of 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is SOWOGGXYTDEEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-15(2,14(19)20)9-13-17-7-6-12(18-13)10-4-3-5-11(16)8-10/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid?
3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 116900061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).