4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid

C10H11F3N2O2S — CID 43625009

IUPAC4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O2S/c1-4(2)7-14-5(3)6(9(16)17)8(15-7)18-10(11,12)13/h4H,1-3H3,(H,16,17)
InChIKeyAJLNIPOZHRSNIW-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.22
Rot. Bonds3

About 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid

4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 43625009) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID43625009
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O2S/c1-4(2)7-14-5(3)6(9(16)17)8(15-7)18-10(11,12)13/h4H,1-3H3,(H,16,17)
InChIKeyAJLNIPOZHRSNIW-UHFFFAOYSA-N
XLogP3.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid (CID 43625009) is 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SC(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is AJLNIPOZHRSNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-4(2)7-14-5(3)6(9(16)17)8(15-7)18-10(11,12)13/h4H,1-3H3,(H,16,17).
What are the key properties of 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid?
4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-6-(trifluoromethylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43625009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).