4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide

C24H26ClN3O2S — CID 42738994

About 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide

4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide (PubChem CID 42738994) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
• PubChem CID: 42738994
• Molecular Formula: C24H26ClN3O2S
• Molecular Weight: 456.01 g/mol
• Exact Mass: 455.14
• IUPAC Name: 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
• SMILES: Cc1ccc(NC(=O)CCCSc2nc(C)c(Cc3cccc(Cl)c3)c(=O)n2C)cc1
• InChI: InChI=1S/C24H26ClN3O2S/c1-16-9-11-20(12-10-16)27-22(29)8-5-13-31-24-26-17(2)21(23(30)28(24)3)15-18-6-4-7-19(25)14-18/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3,(H,27,29)
• InChIKey: PHENJHQMZNTGSK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.01
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide?

The IUPAC name of 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide (CID 42738994) is 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide.

What is the SMILES notation for 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide?

The canonical SMILES for 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide is Cc1ccc(NC(=O)CCCSc2nc(C)c(Cc3cccc(Cl)c3)c(=O)n2C)cc1.

What is the InChIKey of 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide?

The InChIKey is PHENJHQMZNTGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-16-9-11-20(12-10-16)27-22(29)8-5-13-31-24-26-17(2)21(23(30)28(24)3)15-18-6-4-7-19(25)14-18/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3,(H,27,29).

What are the key properties of 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide?

4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide has a molecular weight of 456.01 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 42738994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).