4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid

C7H8N2O2S — CID 3613356

IUPAC4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C7H8N2O2S/c1-4-5(6(10)11)3-8-7(9-4)12-2/h3H,1-2H3,(H,10,11)
InChIKeyAOPKZVQATOWLNA-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.21
Rot. Bonds2

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

4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 3613356) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID3613356
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C7H8N2O2S/c1-4-5(6(10)11)3-8-7(9-4)12-2/h3H,1-2H3,(H,10,11)
InChIKeyAOPKZVQATOWLNA-UHFFFAOYSA-N
XLogP1.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 3613356) is 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is AOPKZVQATOWLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-4-5(6(10)11)3-8-7(9-4)12-2/h3H,1-2H3,(H,10,11).
What are the key properties of 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 184.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 3613356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).