2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide

C19H23ClN4O2S — CID 135810195

About 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide

2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 135810195) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 135810195
• Molecular Formula: C19H23ClN4O2S
• Molecular Weight: 406.94 g/mol
• Exact Mass: 406.12
• IUPAC Name: 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
• SMILES: CCCCN1CCc2nc(SCC(=O)Nc3cccc(Cl)c3)[nH]c(=O)c2C1
• InChI: InChI=1S/C19H23ClN4O2S/c1-2-3-8-24-9-7-16-15(11-24)18(26)23-19(22-16)27-12-17(25)21-14-6-4-5-13(20)10-14/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: JLHFHSPNPGDYAV-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.94
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide (CID 135810195) is 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?

The canonical SMILES for 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide is CCCCN1CCc2nc(SCC(=O)Nc3cccc(Cl)c3)[nH]c(=O)c2C1.

What is the InChIKey of 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?

The InChIKey is JLHFHSPNPGDYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-2-3-8-24-9-7-16-15(11-24)18(26)23-19(22-16)27-12-17(25)21-14-6-4-5-13(20)10-14/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,21,25)(H,22,23,26).

What are the key properties of 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?

2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 406.94 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 135810195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).