6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C25H22FN3O2S — CID 42994828

About 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 42994828) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 42994828
• Molecular Formula: C25H22FN3O2S
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.14
• IUPAC Name: 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: COc1ccc(N2C(=S)NC(c3ccc(F)cc3)C(C(=O)Nc3ccccc3)=C2C)cc1
• InChI: InChI=1S/C25H22FN3O2S/c1-16-22(24(30)27-19-6-4-3-5-7-19)23(17-8-10-18(26)11-9-17)28-25(32)29(16)20-12-14-21(31-2)15-13-20/h3-15,23H,1-2H3,(H,27,30)(H,28,32)
• InChIKey: HNJLYLZFROKHOH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 42994828) is 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccc(N2C(=S)NC(c3ccc(F)cc3)C(C(=O)Nc3ccccc3)=C2C)cc1.

What is the InChIKey of 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The InChIKey is HNJLYLZFROKHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-16-22(24(30)27-19-6-4-3-5-7-19)23(17-8-10-18(26)11-9-17)28-25(32)29(16)20-12-14-21(31-2)15-13-20/h3-15,23H,1-2H3,(H,27,30)(H,28,32).

What are the key properties of 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 42994828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).