(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate

C20H21N3O4S — CID 78723328

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 78723328) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

• Compound Name: (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
• PubChem CID: 78723328
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
• SMILES: Cc1ccc2nc(COC(=O)C(NC(=O)c3cccs3)C(C)C)cc(=O)n2c1
• InChI: InChI=1S/C20H21N3O4S/c1-12(2)18(22-19(25)15-5-4-8-28-15)20(26)27-11-14-9-17(24)23-10-13(3)6-7-16(23)21-14/h4-10,12,18H,11H2,1-3H3,(H,22,25)
• InChIKey: BVRKAGSIWYVPPQ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate?

The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 78723328) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate?

The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate is Cc1ccc2nc(COC(=O)C(NC(=O)c3cccs3)C(C)C)cc(=O)n2c1.

What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate?

The InChIKey is BVRKAGSIWYVPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)18(22-19(25)15-5-4-8-28-15)20(26)27-11-14-9-17(24)23-10-13(3)6-7-16(23)21-14/h4-10,12,18H,11H2,1-3H3,(H,22,25).

What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate?

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 399.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 78723328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).