5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid

C6H6N2O3S — CID 70474113

IUPAC5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid
SMILESCSc1cnc(C(=O)O)[nH]c1=O
InChIInChI=1S/C6H6N2O3S/c1-12-3-2-7-4(6(10)11)8-5(3)9/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKeyPAVRUTRNXJBQOC-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.19
Rot. Bonds2

About 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid

5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid (PubChem CID 70474113) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid
PubChem CID70474113
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid
SMILESCSc1cnc(C(=O)O)[nH]c1=O
InChIInChI=1S/C6H6N2O3S/c1-12-3-2-7-4(6(10)11)8-5(3)9/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKeyPAVRUTRNXJBQOC-UHFFFAOYSA-N
XLogP0.19
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid
CID 68571364

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid (CID 70474113) is 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid is CSc1cnc(C(=O)O)[nH]c1=O.
What is the InChIKey of 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid?
The InChIKey is PAVRUTRNXJBQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-12-3-2-7-4(6(10)11)8-5(3)9/h2H,1H3,(H,10,11)(H,7,8,9).
What are the key properties of 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid?
5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 70474113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).