5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid

C12H8BrFN2O2 — CID 106512106

IUPAC5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1cc(F)ccc1-c1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C12H8BrFN2O2/c1-6-4-7(14)2-3-8(6)11-15-5-9(13)10(16-11)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyBAYTWJGNSHYFNO-UHFFFAOYSA-N
MW311.11 g/mol
LogP3.05
Rot. Bonds2

About 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid

5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 106512106) has the molecular formula C12H8BrFN2O2 and a molecular weight of 311.11 g/mol. Its IUPAC name is 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
PubChem CID106512106
Molecular FormulaC12H8BrFN2O2
Molecular Weight311.11 g/mol
Exact Mass309.98
IUPAC Name5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1cc(F)ccc1-c1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C12H8BrFN2O2/c1-6-4-7(14)2-3-8(6)11-15-5-9(13)10(16-11)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyBAYTWJGNSHYFNO-UHFFFAOYSA-N
XLogP3.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.11
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic 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

5-bromo-2-(5-fluoro-2-pyridinyl)pyrimidine-4-carboxylic acid
CID 106512230
2-(2-bromo-5-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107923912
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid
CID 106512151
2-(4-bromo-2-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 103083703
2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid
CID 114245006
3-bromo-4-(4-fluoro-2-methylphenyl)benzamide
CID 165449462
5-bromo-2-pyridin-4-ylpyrimidine-4-carboxylic acid
CID 82168681
2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 107923913
2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62388782
2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 62388937
5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid
CID 23512593
2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107915347

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid (CID 106512106) is 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid is Cc1cc(F)ccc1-c1ncc(Br)c(C(=O)O)n1.
What is the InChIKey of 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is BAYTWJGNSHYFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2/c1-6-4-7(14)2-3-8(6)11-15-5-9(13)10(16-11)12(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid?
5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 311.11 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106512106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).