4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid

C13H18N2O2S — CID 83184965

IUPAC4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
SMILESCc1nc(SC2CCCC(C)C2)ncc1C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-8-4-3-5-10(6-8)18-13-14-7-11(12(16)17)9(2)15-13/h7-8,10H,3-6H2,1-2H3,(H,16,17)
InChIKeyXVSXNIOKNKAUEO-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.15
Rot. Bonds3

About 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid

4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid (PubChem CID 83184965) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
PubChem CID83184965
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
SMILESCc1nc(SC2CCCC(C)C2)ncc1C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-8-4-3-5-10(6-8)18-13-14-7-11(12(16)17)9(2)15-13/h7-8,10H,3-6H2,1-2H3,(H,16,17)
InChIKeyXVSXNIOKNKAUEO-UHFFFAOYSA-N
XLogP3.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-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 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid (CID 83184965) is 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid is Cc1nc(SC2CCCC(C)C2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid?
The InChIKey is XVSXNIOKNKAUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8-4-3-5-10(6-8)18-13-14-7-11(12(16)17)9(2)15-13/h7-8,10H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid?
4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83184965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).