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

C24H22ClN5O4 — CID 118945422

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

1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione (PubChem CID 118945422) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione
• PubChem CID: 118945422
• Molecular Formula: C24H22ClN5O4
• Molecular Weight: 479.92 g/mol
• Exact Mass: 479.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione
• SMILES: CCn1c(=O)nc(Nc2ccc(Oc3ccc(CO)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C24H22ClN5O4/c1-2-29-23(32)28-22(30(24(29)33)14-16-3-5-17(25)6-4-16)27-18-7-10-20(11-8-18)34-21-12-9-19(15-31)26-13-21/h3-13,31H,2,14-15H2,1H3,(H,27,28,32)
• InChIKey: MLXSNVIJYASMNZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.92
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione (CID 118945422) is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione.

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

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione is CCn1c(=O)nc(Nc2ccc(Oc3ccc(CO)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

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

The InChIKey is MLXSNVIJYASMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-2-29-23(32)28-22(30(24(29)33)14-16-3-5-17(25)6-4-16)27-18-7-10-20(11-8-18)34-21-12-9-19(15-31)26-13-21/h3-13,31H,2,14-15H2,1H3,(H,27,28,32).

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

1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 479.92 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).