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

C26H23ClFN5O4 — CID 167230027

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

1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 167230027) has the molecular formula C26H23ClFN5O4 and a molecular weight of 523.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[(2R)-2-(hydroxymethyl)cyclopropyl]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-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 167230027
• Molecular Formula: C26H23ClFN5O4
• Molecular Weight: 523.95 g/mol
• Exact Mass: 523.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione
• SMILES: O=c1nc(Nc2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC1C[C@H]1CO
• InChI: InChI=1S/C26H23ClFN5O4/c27-19-6-4-16(5-7-19)13-32-24(31-25(35)33(26(32)36)14-17-12-18(17)15-34)29-20-8-10-21(11-9-20)37-23-3-1-2-22(28)30-23/h1-11,17-18,34H,12-15H2,(H,29,31,35)/t17?,18-/m0/s1
• InChIKey: GXCAVXOLHVTHKJ-ZVAWYAOSSA-N
• XLogP: 3.81
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.95
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[(2R)-2-(hydroxymethyl)cyclopropyl]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-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione (CID 167230027) is 1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[(2R)-2-(hydroxymethyl)cyclopropyl]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-[[(2R)-2-(hydroxymethyl)cyclopropyl]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-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione is O=c1nc(Nc2ccc(Oc3cccc(F)n3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC1C[C@H]1CO.

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

The InChIKey is GXCAVXOLHVTHKJ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C26H23ClFN5O4/c27-19-6-4-16(5-7-19)13-32-24(31-25(35)33(26(32)36)14-17-12-18(17)15-34)29-20-8-10-21(11-9-20)37-23-3-1-2-22(28)30-23/h1-11,17-18,34H,12-15H2,(H,29,31,35)/t17?,18-/m0/s1.

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

1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 523.95 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 167230027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).