4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid

C13H9F3N2O2 — CID 22250832

IUPAC4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ncc1C(=O)O
InChIInChI=1S/C13H9F3N2O2/c1-7-10(12(19)20)6-17-11(18-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyVLAMQTIQRWLHBT-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.17
Rot. Bonds2

About 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid

4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 22250832) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
PubChem CID22250832
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ncc1C(=O)O
InChIInChI=1S/C13H9F3N2O2/c1-7-10(12(19)20)6-17-11(18-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyVLAMQTIQRWLHBT-UHFFFAOYSA-N
XLogP3.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid (CID 22250832) is 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is VLAMQTIQRWLHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-7-10(12(19)20)6-17-11(18-7)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H,19,20).
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 282.22 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22250832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).