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

C13H17N3O4S — CID 102775276

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

3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 102775276) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 102775276
• Molecular Formula: C13H17N3O4S
• Molecular Weight: 311.36 g/mol
• Exact Mass: 311.09
• IUPAC Name: 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
• SMILES: CSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C)C1C(=O)O
• InChI: InChI=1S/C13H17N3O4S/c1-6-4-5-16(9(6)12(18)19)11(17)8-7(2)14-13(20)15-10(8)21-3/h6,9H,4-5H2,1-3H3,(H,18,19)(H,14,15,20)
• InChIKey: UNNBNYUGIUQUPH-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.36
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 102775276) is 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C)C1C(=O)O.

What is the InChIKey of 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?

The InChIKey is UNNBNYUGIUQUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-6-4-5-16(9(6)12(18)19)11(17)8-7(2)14-13(20)15-10(8)21-3/h6,9H,4-5H2,1-3H3,(H,18,19)(H,14,15,20).

What are the key properties of 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?

3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).