methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C22H20F3N3O3S — CID 24503232

About methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24503232) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 24503232
• Molecular Formula: C22H20F3N3O3S
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.12
• IUPAC Name: methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)NC1c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C22H20F3N3O3S/c1-12-18(20(30)31-3)19(14-7-9-16(10-8-14)26-13(2)29)27-21(32)28(12)17-6-4-5-15(11-17)22(23,24)25/h4-11,19H,1-3H3,(H,26,29)(H,27,32)
• InChIKey: QEIKQQYQJSMDQZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 24503232) is methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)NC1c1ccc(NC(C)=O)cc1.

What is the InChIKey of methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is QEIKQQYQJSMDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-12-18(20(30)31-3)19(14-7-9-16(10-8-14)26-13(2)29)27-21(32)28(12)17-6-4-5-15(11-17)22(23,24)25/h4-11,19H,1-3H3,(H,26,29)(H,27,32).

What are the key properties of methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 463.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24503232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).