2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid

C11H15FN2O2S — CID 81105344

IUPAC2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCCCF)n1
InChIInChI=1S/C11H15FN2O2S/c1-3-8-13-7(2)9(11(15)16)10(14-8)17-6-4-5-12/h3-6H2,1-2H3,(H,15,16)
InChIKeyXPTYQBQOOBFFOA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.50
Rot. Bonds6

About 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid

2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid (PubChem CID 81105344) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid
PubChem CID81105344
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCCCF)n1
InChIInChI=1S/C11H15FN2O2S/c1-3-8-13-7(2)9(11(15)16)10(14-8)17-6-4-5-12/h3-6H2,1-2H3,(H,15,16)
InChIKeyXPTYQBQOOBFFOA-UHFFFAOYSA-N
XLogP2.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-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-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid (CID 81105344) is 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCCCF)n1.
What is the InChIKey of 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is XPTYQBQOOBFFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-3-8-13-7(2)9(11(15)16)10(14-8)17-6-4-5-12/h3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid?
2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-fluoropropylsulfanyl)-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 81105344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).