4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid

C14H14N2O3S — CID 28906448

IUPAC4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(Oc2cc(C)cc(C)c2)n1
InChIInChI=1S/C14H14N2O3S/c1-8-4-9(2)6-10(5-8)19-12-11(13(17)18)7-15-14(16-12)20-3/h4-7H,1-3H3,(H,17,18)
InChIKeyRVMCWWWBLBNLKA-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.31
Rot. Bonds4

About 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid

4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 28906448) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID28906448
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(Oc2cc(C)cc(C)c2)n1
InChIInChI=1S/C14H14N2O3S/c1-8-4-9(2)6-10(5-8)19-12-11(13(17)18)7-15-14(16-12)20-3/h4-7H,1-3H3,(H,17,18)
InChIKeyRVMCWWWBLBNLKA-UHFFFAOYSA-N
XLogP3.31
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 28906448) is 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(Oc2cc(C)cc(C)c2)n1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is RVMCWWWBLBNLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8-4-9(2)6-10(5-8)19-12-11(13(17)18)7-15-14(16-12)20-3/h4-7H,1-3H3,(H,17,18).
What are the key properties of 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 28906448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).