2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid

C15H10F6N2O2 — CID 87197511

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C)c1C(=O)O
InChIInChI=1S/C15H10F6N2O2/c1-6-11(13(24)25)7(2)23-12(22-6)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h3-5H,1-2H3,(H,24,25)
InChIKeyXWASXTOCRSJEIB-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.50
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid

2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 87197511) has the molecular formula C15H10F6N2O2 and a molecular weight of 364.25 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID87197511
Molecular FormulaC15H10F6N2O2
Molecular Weight364.25 g/mol
Exact Mass364.06
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C)c1C(=O)O
InChIInChI=1S/C15H10F6N2O2/c1-6-11(13(24)25)7(2)23-12(22-6)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h3-5H,1-2H3,(H,24,25)
InChIKeyXWASXTOCRSJEIB-UHFFFAOYSA-N
XLogP4.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid (CID 87197511) is 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C)c1C(=O)O.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is XWASXTOCRSJEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2O2/c1-6-11(13(24)25)7(2)23-12(22-6)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h3-5H,1-2H3,(H,24,25).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid?
2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 364.25 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 87197511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).