4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid

C13H16N4O3S — CID 43513936

About 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid

4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 43513936) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
• PubChem CID: 43513936
• Molecular Formula: C13H16N4O3S
• Molecular Weight: 308.36 g/mol
• Exact Mass: 308.09
• IUPAC Name: 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
• SMILES: Cc1noc(CSc2nc(C(C)C)nc(C)c2C(=O)O)n1
• InChI: InChI=1S/C13H16N4O3S/c1-6(2)11-14-7(3)10(13(18)19)12(16-11)21-5-9-15-8(4)17-20-9/h6H,5H2,1-4H3,(H,18,19)
• InChIKey: BXIYXJVWHOYLCE-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 102.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.36
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?

The IUPAC name of 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 43513936) is 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?

The canonical SMILES for 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1noc(CSc2nc(C(C)C)nc(C)c2C(=O)O)n1.

What is the InChIKey of 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?

The InChIKey is BXIYXJVWHOYLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-6(2)11-14-7(3)10(13(18)19)12(16-11)21-5-9-15-8(4)17-20-9/h6H,5H2,1-4H3,(H,18,19).

What are the key properties of 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?

4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43513936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).