2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid

C11H16N2O4S2 — CID 63190869

IUPAC2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCCS(C)(=O)=O)n1
InChIInChI=1S/C11H16N2O4S2/c1-7-9(11(14)15)10(13-8(2)12-7)18-5-4-6-19(3,16)17/h4-6H2,1-3H3,(H,14,15)
InChIKeyRTVJUVWVYAQQBK-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.32
Rot. Bonds6

About 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid

2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 63190869) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID63190869
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCCS(C)(=O)=O)n1
InChIInChI=1S/C11H16N2O4S2/c1-7-9(11(14)15)10(13-8(2)12-7)18-5-4-6-19(3,16)17/h4-6H2,1-3H3,(H,14,15)
InChIKeyRTVJUVWVYAQQBK-UHFFFAOYSA-N
XLogP1.32
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid (CID 63190869) is 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCCCS(C)(=O)=O)n1.
What is the InChIKey of 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is RTVJUVWVYAQQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-7-9(11(14)15)10(13-8(2)12-7)18-5-4-6-19(3,16)17/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 63190869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).