5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide

C22H23F3N4O3S — CID 42824958

About 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide

5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide (PubChem CID 42824958) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
• PubChem CID: 42824958
• Molecular Formula: C22H23F3N4O3S
• Molecular Weight: 480.51 g/mol
• Exact Mass: 480.14
• IUPAC Name: 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
• SMILES: COCCNC(=O)c1ccc(CSc2nc(N(C)Cc3ccccc3)cc(C(F)(F)F)n2)o1
• InChI: InChI=1S/C22H23F3N4O3S/c1-29(13-15-6-4-3-5-7-15)19-12-18(22(23,24)25)27-21(28-19)33-14-16-8-9-17(32-16)20(30)26-10-11-31-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,30)
• InChIKey: YCJTWVOMCYESAP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.51
LogP ≤ 5	4.39
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 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide (CID 42824958) is 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide is COCCNC(=O)c1ccc(CSc2nc(N(C)Cc3ccccc3)cc(C(F)(F)F)n2)o1.

What is the InChIKey of 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The InChIKey is YCJTWVOMCYESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-29(13-15-6-4-3-5-7-15)19-12-18(22(23,24)25)27-21(28-19)33-14-16-8-9-17(32-16)20(30)26-10-11-31-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,30).

What are the key properties of 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide is sourced from PubChem (CID 42824958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).