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

C27H33N3O2S — CID 42739594

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

5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide (PubChem CID 42739594) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide.

Molecular Properties

• Compound Name: 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide
• PubChem CID: 42739594
• Molecular Formula: C27H33N3O2S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.23
• IUPAC Name: 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide
• SMILES: Cc1cccc(Cc2c(C)nc(SCCCCC(=O)Nc3ccc(C)c(C)c3)n(C)c2=O)c1
• InChI: InChI=1S/C27H33N3O2S/c1-18-9-8-10-22(15-18)17-24-21(4)28-27(30(5)26(24)32)33-14-7-6-11-25(31)29-23-13-12-19(2)20(3)16-23/h8-10,12-13,15-16H,6-7,11,14,17H2,1-5H3,(H,29,31)
• InChIKey: HBYUXXXUXXIANJ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	5.51
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-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide?

The IUPAC name of 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide (CID 42739594) is 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide.

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

The canonical SMILES for 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide is Cc1cccc(Cc2c(C)nc(SCCCCC(=O)Nc3ccc(C)c(C)c3)n(C)c2=O)c1.

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

The InChIKey is HBYUXXXUXXIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-18-9-8-10-22(15-18)17-24-21(4)28-27(30(5)26(24)32)33-14-7-6-11-25(31)29-23-13-12-19(2)20(3)16-23/h8-10,12-13,15-16H,6-7,11,14,17H2,1-5H3,(H,29,31).

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

5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide has a molecular weight of 463.65 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide is sourced from PubChem (CID 42739594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).