4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid

C18H20N4O4S — CID 137059031

About 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid

4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid (PubChem CID 137059031) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid
• PubChem CID: 137059031
• Molecular Formula: C18H20N4O4S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.12
• IUPAC Name: 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid
• SMILES: Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC1(C(=O)O)CCSCC1
• InChI: InChI=1S/C18H20N4O4S/c1-11-13(16(24)21-15(20-11)12-3-2-6-19-10-12)9-14(23)22-18(17(25)26)4-7-27-8-5-18/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,23)(H,25,26)(H,20,21,24)
• InChIKey: PEMFQMFWAALRHS-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid?

The IUPAC name of 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid (CID 137059031) is 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid.

What is the SMILES notation for 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid?

The canonical SMILES for 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid is Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC1(C(=O)O)CCSCC1.

What is the InChIKey of 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid?

The InChIKey is PEMFQMFWAALRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-11-13(16(24)21-15(20-11)12-3-2-6-19-10-12)9-14(23)22-18(17(25)26)4-7-27-8-5-18/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,23)(H,25,26)(H,20,21,24).

What are the key properties of 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid?

4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)acetyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 137059031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).