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

C25H26Cl3N3O2S — CID 42738988

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

4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide (PubChem CID 42738988) has the molecular formula C25H26Cl3N3O2S and a molecular weight of 538.93 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide
• PubChem CID: 42738988
• Molecular Formula: C25H26Cl3N3O2S
• Molecular Weight: 538.93 g/mol
• Exact Mass: 537.08
• IUPAC Name: 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide
• SMILES: Cc1nc(SCCCC(=O)NCCc2ccc(Cl)cc2Cl)n(C)c(=O)c1Cc1cccc(Cl)c1
• InChI: InChI=1S/C25H26Cl3N3O2S/c1-16-21(14-17-5-3-6-19(26)13-17)24(33)31(2)25(30-16)34-12-4-7-23(32)29-11-10-18-8-9-20(27)15-22(18)28/h3,5-6,8-9,13,15H,4,7,10-12,14H2,1-2H3,(H,29,32)
• InChIKey: RKUISKVEYSHIFR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	5.87
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-[2-(2,4-dichlorophenyl)ethyl]butanamide?

The IUPAC name of 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide (CID 42738988) is 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide.

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

The canonical SMILES for 4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide is Cc1nc(SCCCC(=O)NCCc2ccc(Cl)cc2Cl)n(C)c(=O)c1Cc1cccc(Cl)c1.

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

The InChIKey is RKUISKVEYSHIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N3O2S/c1-16-21(14-17-5-3-6-19(26)13-17)24(33)31(2)25(30-16)34-12-4-7-23(32)29-11-10-18-8-9-20(27)15-22(18)28/h3,5-6,8-9,13,15H,4,7,10-12,14H2,1-2H3,(H,29,32).

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

4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide has a molecular weight of 538.93 g/mol, XLogP of 5.87, 10 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-[2-(2,4-dichlorophenyl)ethyl]butanamide is sourced from PubChem (CID 42738988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).