2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C13H12N2O3S — CID 12535853

IUPAC2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCSc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H12N2O3S/c1-2-19-10-6-4-3-5-8(10)11-14-7-9(13(17)18)12(16)15-11/h3-7H,2H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyHLNAWUZGEIUSEM-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.25
Rot. Bonds4

About 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 12535853) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID12535853
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCSc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H12N2O3S/c1-2-19-10-6-4-3-5-8(10)11-14-7-9(13(17)18)12(16)15-11/h3-7H,2H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyHLNAWUZGEIUSEM-UHFFFAOYSA-N
XLogP2.25
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 12535853) is 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CCSc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is HLNAWUZGEIUSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-2-19-10-6-4-3-5-8(10)11-14-7-9(13(17)18)12(16)15-11/h3-7H,2H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 12535853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).