3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C24H24F3N3O5S2 — CID 54263461

About 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54263461) has the molecular formula C24H24F3N3O5S2 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54263461
• Molecular Formula: C24H24F3N3O5S2
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.11
• IUPAC Name: 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COCCOC(=O)C1C(C)=NC(CSSc2ncccn2)=C(C(=O)OC)C1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H24F3N3O5S2/c1-14-18(22(32)35-11-10-33-2)19(15-6-4-7-16(12-15)24(25,26)27)20(21(31)34-3)17(30-14)13-36-37-23-28-8-5-9-29-23/h4-9,12,18-19H,10-11,13H2,1-3H3
• InChIKey: RFCNXWDIGSHTJU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 99.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54263461) is 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1C(C)=NC(CSSc2ncccn2)=C(C(=O)OC)C1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is RFCNXWDIGSHTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5S2/c1-14-18(22(32)35-11-10-33-2)19(15-6-4-7-16(12-15)24(25,26)27)20(21(31)34-3)17(30-14)13-36-37-23-28-8-5-9-29-23/h4-9,12,18-19H,10-11,13H2,1-3H3.

What are the key properties of 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 555.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54263461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).