2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid

C12H8BrFN2O2 — CID 82802424

IUPAC2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H8BrFN2O2/c1-6-4-10(12(17)18)16-11(15-6)7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H,17,18)
InChIKeyIBJVPQDKTJNTHO-UHFFFAOYSA-N
MW311.11 g/mol
LogP3.05
Rot. Bonds2

About 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid

2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 82802424) has the molecular formula C12H8BrFN2O2 and a molecular weight of 311.11 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid
PubChem CID82802424
Molecular FormulaC12H8BrFN2O2
Molecular Weight311.11 g/mol
Exact Mass309.98
IUPAC Name2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H8BrFN2O2/c1-6-4-10(12(17)18)16-11(15-6)7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H,17,18)
InChIKeyIBJVPQDKTJNTHO-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-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 62746248
2-(4-bromophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 62745549
2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid
CID 136889419
2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 82789431
2-(3-bromo-4-fluorophenyl)-5-methylpyrimidine-4-carboxylic acid
CID 114245006
6-methyl-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 62746595
2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 107953395
2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 82801577
2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
CID 62746772
2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743063
2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
CID 122556535
2-[3-[(1R)-1-methoxyethyl]phenyl]-6-methylpyrimidine-4-carboxylic acid
CID 125435471

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid (CID 82802424) is 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(-c2ccc(F)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is IBJVPQDKTJNTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2/c1-6-4-10(12(17)18)16-11(15-6)7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H,17,18).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid?
2-(3-bromo-4-fluorophenyl)-6-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)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 82802424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).