2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid

C13H20N2O2S — CID 16770588

IUPAC2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCCC(C)C)n1
InChIInChI=1S/C13H20N2O2S/c1-5-10-14-9(4)11(13(16)17)12(15-10)18-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyXQPHHKJNCUHBPR-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.18
Rot. Bonds6

About 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid

2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 16770588) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID16770588
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCCC(C)C)n1
InChIInChI=1S/C13H20N2O2S/c1-5-10-14-9(4)11(13(16)17)12(15-10)18-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyXQPHHKJNCUHBPR-UHFFFAOYSA-N
XLogP3.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid (CID 16770588) is 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCCC(C)C)n1.
What is the InChIKey of 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is XQPHHKJNCUHBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-10-14-9(4)11(13(16)17)12(15-10)18-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16770588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).