1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea

C24H21ClF2N8O — CID 178078599

About 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea

1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea (PubChem CID 178078599) has the molecular formula C24H21ClF2N8O and a molecular weight of 510.94 g/mol. Its IUPAC name is 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea
• PubChem CID: 178078599
• Molecular Formula: C24H21ClF2N8O
• Molecular Weight: 510.94 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea
• SMILES: O=C(NNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H21ClF2N8O/c25-17-5-11-20(12-6-17)30-24(36)35-34-23-32-21(28-13-15-1-7-18(26)8-2-15)31-22(33-23)29-14-16-3-9-19(27)10-4-16/h1-12H,13-14H2,(H2,30,35,36)(H3,28,29,31,32,33,34)
• InChIKey: PKJLMDJZGUGMBL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 115.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.94
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea?

The IUPAC name of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea (CID 178078599) is 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea?

The canonical SMILES for 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea is O=C(NNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1)Nc1ccc(Cl)cc1.

What is the InChIKey of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea?

The InChIKey is PKJLMDJZGUGMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N8O/c25-17-5-11-20(12-6-17)30-24(36)35-34-23-32-21(28-13-15-1-7-18(26)8-2-15)31-22(33-23)29-14-16-3-9-19(27)10-4-16/h1-12H,13-14H2,(H2,30,35,36)(H3,28,29,31,32,33,34).

What are the key properties of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea?

1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea has a molecular weight of 510.94 g/mol, XLogP of 5.18, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 178078599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).