1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione

C26H26ClN5O6 — CID 130278379

About 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione (PubChem CID 130278379) has the molecular formula C26H26ClN5O6 and a molecular weight of 539.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione
• PubChem CID: 130278379
• Molecular Formula: C26H26ClN5O6
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.16
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione
• SMILES: COc1ccc(Oc2ccc(Nc3nc(=O)n(CC(CO)CO)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
• InChI: InChI=1S/C26H26ClN5O6/c1-37-23-11-10-22(12-28-23)38-21-8-6-20(7-9-21)29-24-30-25(35)32(14-18(15-33)16-34)26(36)31(24)13-17-2-4-19(27)5-3-17/h2-12,18,33-34H,13-16H2,1H3,(H,29,30,35)
• InChIKey: LPMBQYSVTOTDDJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 140.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione (CID 130278379) is 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione.

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

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione is COc1ccc(Oc2ccc(Nc3nc(=O)n(CC(CO)CO)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1.

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

The InChIKey is LPMBQYSVTOTDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O6/c1-37-23-11-10-22(12-28-23)38-21-8-6-20(7-9-21)29-24-30-25(35)32(14-18(15-33)16-34)26(36)31(24)13-17-2-4-19(27)5-3-17/h2-12,18,33-34H,13-16H2,1H3,(H,29,30,35).

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

1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 539.98 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 130278379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).