5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide

C32H35N3O2S — CID 42658695

About 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide

5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide (PubChem CID 42658695) has the molecular formula C32H35N3O2S and a molecular weight of 525.72 g/mol. Its IUPAC name is 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide.

Molecular Properties

• Compound Name: 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
• PubChem CID: 42658695
• Molecular Formula: C32H35N3O2S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.24
• IUPAC Name: 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
• SMILES: Cc1nc(SCCCCC(=O)NC(Cc2ccccc2)c2ccccc2)n(C)c(=O)c1Cc1ccccc1
• InChI: InChI=1S/C32H35N3O2S/c1-24-28(22-25-14-6-3-7-15-25)31(37)35(2)32(33-24)38-21-13-12-20-30(36)34-29(27-18-10-5-11-19-27)23-26-16-8-4-9-17-26/h3-11,14-19,29H,12-13,20-23H2,1-2H3,(H,34,36)
• InChIKey: PVSFQLRKLWRWDX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	6.04
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-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide?

The IUPAC name of 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide (CID 42658695) is 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide.

What is the SMILES notation for 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide?

The canonical SMILES for 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide is Cc1nc(SCCCCC(=O)NC(Cc2ccccc2)c2ccccc2)n(C)c(=O)c1Cc1ccccc1.

What is the InChIKey of 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide?

The InChIKey is PVSFQLRKLWRWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2S/c1-24-28(22-25-14-6-3-7-15-25)31(37)35(2)32(33-24)38-21-13-12-20-30(36)34-29(27-18-10-5-11-19-27)23-26-16-8-4-9-17-26/h3-11,14-19,29H,12-13,20-23H2,1-2H3,(H,34,36).

What are the key properties of 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide?

5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide has a molecular weight of 525.72 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide is sourced from PubChem (CID 42658695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).