2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid

C11H13F3N2O2S — CID 64554352

IUPAC2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O2S/c1-3-7-15-6(2)8(10(17)18)9(16-7)19-5-4-11(12,13)14/h3-5H2,1-2H3,(H,17,18)
InChIKeyPFTMFZRLNIDRJU-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.09
Rot. Bonds5

About 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid

2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 64554352) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID64554352
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O2S/c1-3-7-15-6(2)8(10(17)18)9(16-7)19-5-4-11(12,13)14/h3-5H2,1-2H3,(H,17,18)
InChIKeyPFTMFZRLNIDRJU-UHFFFAOYSA-N
XLogP3.09
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-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-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid (CID 64554352) is 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCCC(F)(F)F)n1.
What is the InChIKey of 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is PFTMFZRLNIDRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-3-7-15-6(2)8(10(17)18)9(16-7)19-5-4-11(12,13)14/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 64554352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).