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

C12H10N2O3S — CID 12535852

IUPAC2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCSc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H10N2O3S/c1-18-9-5-3-2-4-7(9)10-13-6-8(12(16)17)11(15)14-10/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyCJVPEDHFDMVBKG-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.86
Rot. Bonds3

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

2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 12535852) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID12535852
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCSc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H10N2O3S/c1-18-9-5-3-2-4-7(9)10-13-6-8(12(16)17)11(15)14-10/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyCJVPEDHFDMVBKG-UHFFFAOYSA-N
XLogP1.86
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,6-Dihydro-6-oxo-2-phenyl-5-pyrimidinecarboxylic acid
CID 817776
ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535810
Ethyl 1,6-Dihydro-6-oxo-2-(2-ethylthiophenyl)-pyrimidine-5-carboxylate
CID 12535811
2-(2-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535837
2-(2-ethylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535853
2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535868
1-Methyl-6-oxo-2-phenylpyrimidine-5-carboxylic acid
CID 12535878
2-(4-Fluorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 28665110
2-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021692
2-(3,4-difluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 56829004
2-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62020000
2-(4-fluoro-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62022655

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 12535852) is 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CSc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CJVPEDHFDMVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-18-9-5-3-2-4-7(9)10-13-6-8(12(16)17)11(15)14-10/h2-6H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 12535852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).