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

C31H41N3O4S — CID 3585186

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

4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide (PubChem CID 3585186) has the molecular formula C31H41N3O4S and a molecular weight of 551.75 g/mol. Its IUPAC name is 4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
• PubChem CID: 3585186
• Molecular Formula: C31H41N3O4S
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.28
• IUPAC Name: 4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
• SMILES: COc1ccc(CCNC(=O)CCCSc2nc(C)c(Cc3ccc(C(C)(C)C)cc3)c(=O)n2C)cc1OC
• InChI: InChI=1S/C31H41N3O4S/c1-21-25(19-22-10-13-24(14-11-22)31(2,3)4)29(36)34(5)30(33-21)39-18-8-9-28(35)32-17-16-23-12-15-26(37-6)27(20-23)38-7/h10-15,20H,8-9,16-19H2,1-7H3,(H,32,35)
• InChIKey: LPMMEEMVYNSGEV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide (CID 3585186) is 4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide.

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

The canonical SMILES for 4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide is COc1ccc(CCNC(=O)CCCSc2nc(C)c(Cc3ccc(C(C)(C)C)cc3)c(=O)n2C)cc1OC.

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

The InChIKey is LPMMEEMVYNSGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4S/c1-21-25(19-22-10-13-24(14-11-22)31(2,3)4)29(36)34(5)30(33-21)39-18-8-9-28(35)32-17-16-23-12-15-26(37-6)27(20-23)38-7/h10-15,20H,8-9,16-19H2,1-7H3,(H,32,35).

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

4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 551.75 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 3585186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).