1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C24H21ClF3N5O2S — CID 59694336

About 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 59694336) has the molecular formula C24H21ClF3N5O2S and a molecular weight of 535.98 g/mol. Its IUPAC name is 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 59694336
• Molecular Formula: C24H21ClF3N5O2S
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.11
• IUPAC Name: 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
• SMILES: Cc1ccnc(Nc2cc(CN3C(=O)N(c4ccc(SC(F)(F)F)cc4)C(=O)C3(C)C)cc(Cl)n2)c1
• InChI: InChI=1S/C24H21ClF3N5O2S/c1-14-8-9-29-19(10-14)31-20-12-15(11-18(25)30-20)13-32-22(35)33(21(34)23(32,2)3)16-4-6-17(7-5-16)36-24(26,27)28/h4-12H,13H2,1-3H3,(H,29,30,31)
• InChIKey: SVUSUBWZFVREOJ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 59694336) is 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is Cc1ccnc(Nc2cc(CN3C(=O)N(c4ccc(SC(F)(F)F)cc4)C(=O)C3(C)C)cc(Cl)n2)c1.

What is the InChIKey of 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?

The InChIKey is SVUSUBWZFVREOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2S/c1-14-8-9-29-19(10-14)31-20-12-15(11-18(25)30-20)13-32-22(35)33(21(34)23(32,2)3)16-4-6-17(7-5-16)36-24(26,27)28/h4-12H,13H2,1-3H3,(H,29,30,31).

What are the key properties of 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?

1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 535.98 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-chloro-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59694336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).