1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

C12H15N3O4S — CID 63031452

IUPAC1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H15N3O4S/c1-6-8(9(20-2)14-12(19)13-6)10(16)15-4-3-7(5-15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)(H,13,14,19)
InChIKeyXUFCSTCEEASTFR-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.35
Rot. Bonds3

About 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63031452) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63031452
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H15N3O4S/c1-6-8(9(20-2)14-12(19)13-6)10(16)15-4-3-7(5-15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)(H,13,14,19)
InChIKeyXUFCSTCEEASTFR-UHFFFAOYSA-N
XLogP0.35
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 63031452) is 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XUFCSTCEEASTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-8(9(20-2)14-12(19)13-6)10(16)15-4-3-7(5-15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)(H,13,14,19).
What are the key properties of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).