4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid

C13H20N2O4S2 — CID 63190868

IUPAC4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCCS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-8(2)11-14-9(3)10(13(16)17)12(15-11)20-6-5-7-21(4,18)19/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyYLDPEIQSEPLKLC-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.13
Rot. Bonds7

About 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid

4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 63190868) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID63190868
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCCS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-8(2)11-14-9(3)10(13(16)17)12(15-11)20-6-5-7-21(4,18)19/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyYLDPEIQSEPLKLC-UHFFFAOYSA-N
XLogP2.13
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.13
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 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 63190868) is 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCCCS(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is YLDPEIQSEPLKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-8(2)11-14-9(3)10(13(16)17)12(15-11)20-6-5-7-21(4,18)19/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 63190868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).