2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid

C13H8BrF3N2O2 — CID 62746772

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H8BrF3N2O2/c1-6-4-10(12(20)21)19-11(18-6)8-3-2-7(14)5-9(8)13(15,16)17/h2-5H,1H3,(H,20,21)
InChIKeyXPJXSUNDDQZNRP-UHFFFAOYSA-N
MW361.12 g/mol
LogP3.93
Rot. Bonds2

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid

2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 62746772) has the molecular formula C13H8BrF3N2O2 and a molecular weight of 361.12 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID62746772
Molecular FormulaC13H8BrF3N2O2
Molecular Weight361.12 g/mol
Exact Mass359.97
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H8BrF3N2O2/c1-6-4-10(12(20)21)19-11(18-6)8-3-2-7(14)5-9(8)13(15,16)17/h2-5H,1H3,(H,20,21)
InChIKeyXPJXSUNDDQZNRP-UHFFFAOYSA-N
XLogP3.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 62745549
4-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1,3,5-triazin-2-amine
CID 63868448
methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422554
2-[4-bromo-2-(trifluoromethyl)phenyl]-4,6-dichloro-5-ethylpyrimidine
CID 63611310
2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 82802424
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112648
4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine
CID 63867894
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572
5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 50882489
2-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 62746248
6-methyl-2-(3-methylfuran-2-yl)pyrimidine-4-carboxylic acid
CID 104807222
(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899765

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid (CID 62746772) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is XPJXSUNDDQZNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2/c1-6-4-10(12(20)21)19-11(18-6)8-3-2-7(14)5-9(8)13(15,16)17/h2-5H,1H3,(H,20,21).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid?
2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 361.12 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62746772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).