1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione

C24H28Cl2N4O5 — CID 130267669

About 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione (PubChem CID 130267669) has the molecular formula C24H28Cl2N4O5 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 130267669
• Molecular Formula: C24H28Cl2N4O5
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione
• SMILES: CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
• InChI: InChI=1S/C24H28Cl2N4O5/c1-15(2)35-20-9-8-18(10-19(20)26)27-21-28-22(33)30(12-24(3,13-31)14-32)23(34)29(21)11-16-4-6-17(25)7-5-16/h4-10,15,31-32H,11-14H2,1-3H3,(H,27,28,33)
• InChIKey: LJYPLJQELMADIS-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 118.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione (CID 130267669) is 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione?

The InChIKey is LJYPLJQELMADIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O5/c1-15(2)35-20-9-8-18(10-19(20)26)27-21-28-22(33)30(12-24(3,13-31)14-32)23(34)29(21)11-16-4-6-17(25)7-5-16/h4-10,15,31-32H,11-14H2,1-3H3,(H,27,28,33).

What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione?

1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione has a molecular weight of 523.42 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 130267669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).