2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid

C11H16N2O2S — CID 17492645

IUPAC2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(C(C)(C)C)nc(C)c1C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-6-7(9(14)15)8(16-5)13-10(12-6)11(2,3)4/h1-5H3,(H,14,15)
InChIKeyYHHWYPQKCGFSCI-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.50
Rot. Bonds2

About 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid

2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 17492645) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID17492645
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(C(C)(C)C)nc(C)c1C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-6-7(9(14)15)8(16-5)13-10(12-6)11(2,3)4/h1-5H3,(H,14,15)
InChIKeyYHHWYPQKCGFSCI-UHFFFAOYSA-N
XLogP2.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid (CID 17492645) is 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(C(C)(C)C)nc(C)c1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is YHHWYPQKCGFSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-6-7(9(14)15)8(16-5)13-10(12-6)11(2,3)4/h1-5H3,(H,14,15).
What are the key properties of 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid?
2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 240.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 17492645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).