3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione

C25H25N5O4 — CID 144757222

About 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione

3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 144757222) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
• PubChem CID: 144757222
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
• SMILES: Cc1ccc(Cn2c(Nc3ccc(Oc4ccccn4)cc3)nc(=O)n(CCCO)c2=O)cc1
• InChI: InChI=1S/C25H25N5O4/c1-18-6-8-19(9-7-18)17-30-23(28-24(32)29(25(30)33)15-4-16-31)27-20-10-12-21(13-11-20)34-22-5-2-3-14-26-22/h2-3,5-14,31H,4,15-17H2,1H3,(H,27,28,32)
• InChIKey: IKJZCIITVAFDGW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione?

The IUPAC name of 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 144757222) is 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione?

The canonical SMILES for 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione is Cc1ccc(Cn2c(Nc3ccc(Oc4ccccn4)cc3)nc(=O)n(CCCO)c2=O)cc1.

What is the InChIKey of 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione?

The InChIKey is IKJZCIITVAFDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-18-6-8-19(9-7-18)17-30-23(28-24(32)29(25(30)33)15-4-16-31)27-20-10-12-21(13-11-20)34-22-5-2-3-14-26-22/h2-3,5-14,31H,4,15-17H2,1H3,(H,27,28,32).

What are the key properties of 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione?

3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 459.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 144757222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).