3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid

C16H17BrN2O2 — CID 65293991

IUPAC3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(-c2ccccc2Br)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C16H17BrN2O2/c1-9(16(20)21)8-13-10(2)18-15(19-11(13)3)12-6-4-5-7-14(12)17/h4-7,9H,8H2,1-3H3,(H,20,21)
InChIKeyDGZDQLPSPYGTRE-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.79
Rot. Bonds4

About 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid

3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 65293991) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID65293991
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(-c2ccccc2Br)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C16H17BrN2O2/c1-9(16(20)21)8-13-10(2)18-15(19-11(13)3)12-6-4-5-7-14(12)17/h4-7,9H,8H2,1-3H3,(H,20,21)
InChIKeyDGZDQLPSPYGTRE-UHFFFAOYSA-N
XLogP3.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(Rs)-3-[4-methyl-6-(4-methylanilino)-2-phenyl-pyrimidin-5-yl]-2-methylpropanoic acid
CID 129751127
3-(4-Anilino-6-methyl-2-phenylpyrimidin-5-yl)-propanoic acid
CID 129751144
3-(6-Methyl-2-phenyl-4-chloropyrimidin-5-yl)-propanoic acid
CID 129751427
(Rs)-3-[4-methyl-6-(2-methylanilino)-2-phenyl-pyrimidin-5-yl]-2-methylpropanoic acid
CID 129751484
(Rs)-3-(4-anilino-6-methyl-2-phenylpyrimidin-5-yl)-2-methylpropanoic acid
CID 129751786
(Rs)-3-(4-amino-6-methyl-2-phenylpyrimidin-5-yl)-2-methylpropanoic acid
CID 129751852
3-[2-[(4-Fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 61267558
3-[2-(3-Fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 61267744
3-[2-(3,4-Difluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 61268111
3-[2-[(3-Fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 61268295
3-[2-(3-Fluoro-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 61269026
3-[2-(4-Fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 61269774

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid (CID 65293991) is 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(-c2ccccc2Br)nc(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is DGZDQLPSPYGTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-9(16(20)21)8-13-10(2)18-15(19-11(13)3)12-6-4-5-7-14(12)17/h4-7,9H,8H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid?
3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 349.23 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65293991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).