5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide

C24H25BrFN3O2S — CID 42739707

About 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide

5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide (PubChem CID 42739707) has the molecular formula C24H25BrFN3O2S and a molecular weight of 518.45 g/mol. Its IUPAC name is 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide.

Molecular Properties

• Compound Name: 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
• PubChem CID: 42739707
• Molecular Formula: C24H25BrFN3O2S
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.08
• IUPAC Name: 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
• SMILES: Cc1nc(SCCCCC(=O)Nc2ccc(F)cc2)n(C)c(=O)c1Cc1ccc(Br)cc1
• InChI: InChI=1S/C24H25BrFN3O2S/c1-16-21(15-17-6-8-18(25)9-7-17)23(31)29(2)24(27-16)32-14-4-3-5-22(30)28-20-12-10-19(26)11-13-20/h6-13H,3-5,14-15H2,1-2H3,(H,28,30)
• InChIKey: KHIYEBGQKGMESU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	5.48
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 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide?

The IUPAC name of 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide (CID 42739707) is 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide.

What is the SMILES notation for 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide?

The canonical SMILES for 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide is Cc1nc(SCCCCC(=O)Nc2ccc(F)cc2)n(C)c(=O)c1Cc1ccc(Br)cc1.

What is the InChIKey of 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide?

The InChIKey is KHIYEBGQKGMESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN3O2S/c1-16-21(15-17-6-8-18(25)9-7-17)23(31)29(2)24(27-16)32-14-4-3-5-22(30)28-20-12-10-19(26)11-13-20/h6-13H,3-5,14-15H2,1-2H3,(H,28,30).

What are the key properties of 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide?

5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide has a molecular weight of 518.45 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide is sourced from PubChem (CID 42739707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).