2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid

C10H12N2O2S — CID 83852465

IUPAC2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(C2CCC2)ncc1C(=O)O
InChIInChI=1S/C10H12N2O2S/c1-15-9-7(10(13)14)5-11-8(12-9)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyAYALIESTRZNXIH-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.16
Rot. Bonds3

About 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid

2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 83852465) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID83852465
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(C2CCC2)ncc1C(=O)O
InChIInChI=1S/C10H12N2O2S/c1-15-9-7(10(13)14)5-11-8(12-9)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyAYALIESTRZNXIH-UHFFFAOYSA-N
XLogP2.16
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid (CID 83852465) is 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(C2CCC2)ncc1C(=O)O.
What is the InChIKey of 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is AYALIESTRZNXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-15-9-7(10(13)14)5-11-8(12-9)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid?
2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83852465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).