4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide

C25H27F3N4O4S — CID 134202003

About 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide

4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide (PubChem CID 134202003) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide
• PubChem CID: 134202003
• Molecular Formula: C25H27F3N4O4S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide
• SMILES: COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(SCCCC(=O)N(C)C)n3)ccc2=O)cc1OC
• InChI: InChI=1S/C25H27F3N4O4S/c1-31(2)22(33)6-5-11-37-24-29-18(13-21(30-24)25(26,27)28)17-8-10-23(34)32(15-17)14-16-7-9-19(35-3)20(12-16)36-4/h7-10,12-13,15H,5-6,11,14H2,1-4H3
• InChIKey: YTJGMDCQDDLSNB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide?

The IUPAC name of 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide (CID 134202003) is 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide.

What is the SMILES notation for 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide?

The canonical SMILES for 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide is COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(SCCCC(=O)N(C)C)n3)ccc2=O)cc1OC.

What is the InChIKey of 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide?

The InChIKey is YTJGMDCQDDLSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-31(2)22(33)6-5-11-37-24-29-18(13-21(30-24)25(26,27)28)17-8-10-23(34)32(15-17)14-16-7-9-19(35-3)20(12-16)36-4/h7-10,12-13,15H,5-6,11,14H2,1-4H3.

What are the key properties of 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide?

4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide has a molecular weight of 536.58 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide is sourced from PubChem (CID 134202003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).