1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

C24H26F3N3O5S — CID 134202228

About 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 134202228) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
• PubChem CID: 134202228
• Molecular Formula: C24H26F3N3O5S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
• SMILES: COCCOCCSc1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C24H26F3N3O5S/c1-32-8-9-35-10-11-36-23-28-18(13-21(29-23)24(25,26)27)17-5-7-22(31)30(15-17)14-16-4-6-19(33-2)20(12-16)34-3/h4-7,12-13,15H,8-11,14H2,1-3H3
• InChIKey: CFARUFFNEJOHNM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 84.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 134202228) is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is COCCOCCSc1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?

The InChIKey is CFARUFFNEJOHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-32-8-9-35-10-11-36-23-28-18(13-21(29-23)24(25,26)27)17-5-7-22(31)30(15-17)14-16-4-6-19(33-2)20(12-16)34-3/h4-7,12-13,15H,8-11,14H2,1-3H3.

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?

1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 525.55 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134202228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).