3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

C24H26N4O5 — CID 130278228

About 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 130278228) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
• PubChem CID: 130278228
• Molecular Formula: C24H26N4O5
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.19
• IUPAC Name: 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
• SMILES: Cc1ccc(Cn2c(Nc3ccc(OCC4CC4)cc3)nc(=O)n(CCC(=O)O)c2=O)cc1
• InChI: InChI=1S/C24H26N4O5/c1-16-2-4-17(5-3-16)14-28-22(26-23(31)27(24(28)32)13-12-21(29)30)25-19-8-10-20(11-9-19)33-15-18-6-7-18/h2-5,8-11,18H,6-7,12-15H2,1H3,(H,29,30)(H,25,26,31)
• InChIKey: BRQJFTAWMXQPAQ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (CID 130278228) is 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is Cc1ccc(Cn2c(Nc3ccc(OCC4CC4)cc3)nc(=O)n(CCC(=O)O)c2=O)cc1.

What is the InChIKey of 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?

The InChIKey is BRQJFTAWMXQPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-16-2-4-17(5-3-16)14-28-22(26-23(31)27(24(28)32)13-12-21(29)30)25-19-8-10-20(11-9-19)33-15-18-6-7-18/h2-5,8-11,18H,6-7,12-15H2,1H3,(H,29,30)(H,25,26,31).

What are the key properties of 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?

3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 450.50 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 130278228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).