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

C24H21F2N9O3 — CID 178078595

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

1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-nitrophenyl)urea (PubChem CID 178078595) has the molecular formula C24H21F2N9O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-nitrophenyl)urea.

Molecular Properties

• Compound Name: 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-nitrophenyl)urea
• PubChem CID: 178078595
• Molecular Formula: C24H21F2N9O3
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-nitrophenyl)urea
• SMILES: O=C(NNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H21F2N9O3/c25-17-5-1-15(2-6-17)13-27-21-30-22(28-14-16-3-7-18(26)8-4-16)32-23(31-21)33-34-24(36)29-19-9-11-20(12-10-19)35(37)38/h1-12H,13-14H2,(H2,29,34,36)(H3,27,28,30,31,32,33)
• InChIKey: UOJRUHAHAAGHLZ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 159.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-nitrophenyl)urea?

The IUPAC name of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-nitrophenyl)urea (CID 178078595) is 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-nitrophenyl)urea.

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

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

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

The InChIKey is UOJRUHAHAAGHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N9O3/c25-17-5-1-15(2-6-17)13-27-21-30-22(28-14-16-3-7-18(26)8-4-16)32-23(31-21)33-34-24(36)29-19-9-11-20(12-10-19)35(37)38/h1-12H,13-14H2,(H2,29,34,36)(H3,27,28,30,31,32,33).

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

1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-nitrophenyl)urea has a molecular weight of 521.49 g/mol, XLogP of 4.43, 10 rotatable bonds, 5 hydrogen bond donors, and 9 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-nitrophenyl)urea is sourced from PubChem (CID 178078595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).