1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione

C26H23ClFN5O5 — CID 86567205

About 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 86567205) has the molecular formula C26H23ClFN5O5 and a molecular weight of 539.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 86567205
• Molecular Formula: C26H23ClFN5O5
• Molecular Weight: 539.95 g/mol
• Exact Mass: 539.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione
• SMILES: O=c1nc(Nc2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC1(CO)COC1
• InChI: InChI=1S/C26H23ClFN5O5/c27-18-6-4-17(5-7-18)12-32-23(31-24(35)33(25(32)36)13-26(14-34)15-37-16-26)29-19-8-10-20(11-9-19)38-22-3-1-2-21(28)30-22/h1-11,34H,12-16H2,(H,29,31,35)
• InChIKey: VTTBVJRGDXWJQC-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 120.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.95
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione (CID 86567205) is 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione is O=c1nc(Nc2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC1(CO)COC1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is VTTBVJRGDXWJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O5/c27-18-6-4-17(5-7-18)12-32-23(31-24(35)33(25(32)36)13-26(14-34)15-37-16-26)29-19-8-10-20(11-9-19)38-22-3-1-2-21(28)30-22/h1-11,34H,12-16H2,(H,29,31,35).

What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione?

1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 539.95 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 86567205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).