2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid

C12H8BrFN2O2 — CID 114245006

IUPAC2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid
SMILESCc1cnc(-c2ccc(F)c(Br)c2)nc1C(=O)O
InChIInChI=1S/C12H8BrFN2O2/c1-6-5-15-11(16-10(6)12(17)18)7-2-3-9(14)8(13)4-7/h2-5H,1H3,(H,17,18)
InChIKeyZANIZWRNJUMDNV-UHFFFAOYSA-N
MW311.11 g/mol
LogP3.05
Rot. Bonds2

About 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid

2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid (PubChem CID 114245006) has the molecular formula C12H8BrFN2O2 and a molecular weight of 311.11 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid
PubChem CID114245006
Molecular FormulaC12H8BrFN2O2
Molecular Weight311.11 g/mol
Exact Mass309.98
IUPAC Name2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid
SMILESCc1cnc(-c2ccc(F)c(Br)c2)nc1C(=O)O
InChIInChI=1S/C12H8BrFN2O2/c1-6-5-15-11(16-10(6)12(17)18)7-2-3-9(14)8(13)4-7/h2-5H,1H3,(H,17,18)
InChIKeyZANIZWRNJUMDNV-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

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Related Compounds

2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 82801577
5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 106511978
2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 82802424
5-bromo-2-(3-bromo-4-fluorophenyl)-4-chloropyrimidine
CID 82809152
5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid
CID 136889423
2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743063
5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 106512106
2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 82789431
2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 107953395
1-[2-(3-bromo-4-fluorophenyl)-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 82802193
5-amino-2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 107948683
2-(3-bromo-4-fluorophenyl)imidazo[1,2-a]pyrazine-8-carboxylic acid
CID 63260016

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid (CID 114245006) is 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid is Cc1cnc(-c2ccc(F)c(Br)c2)nc1C(=O)O.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid?
The InChIKey is ZANIZWRNJUMDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2/c1-6-5-15-11(16-10(6)12(17)18)7-2-3-9(14)8(13)4-7/h2-5H,1H3,(H,17,18).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid?
2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-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 2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 114245006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).