3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid

C25H27ClN4O6 — CID 118945430

About 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid

3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid (PubChem CID 118945430) has the molecular formula C25H27ClN4O6 and a molecular weight of 514.97 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
• PubChem CID: 118945430
• Molecular Formula: C25H27ClN4O6
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.16
• IUPAC Name: 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
• SMILES: Cc1ccc(Cn2c(Nc3ccc(OC(C)C)c(Cl)c3)nc(=O)n(CC3(C(=O)O)COC3)c2=O)cc1
• InChI: InChI=1S/C25H27ClN4O6/c1-15(2)36-20-9-8-18(10-19(20)26)27-22-28-23(33)30(12-25(21(31)32)13-35-14-25)24(34)29(22)11-17-6-4-16(3)5-7-17/h4-10,15H,11-14H2,1-3H3,(H,31,32)(H,27,28,33)
• InChIKey: CHJNOZVCGZQIFY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 124.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid?

The IUPAC name of 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid (CID 118945430) is 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid.

What is the SMILES notation for 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid?

The canonical SMILES for 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid is Cc1ccc(Cn2c(Nc3ccc(OC(C)C)c(Cl)c3)nc(=O)n(CC3(C(=O)O)COC3)c2=O)cc1.

What is the InChIKey of 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid?

The InChIKey is CHJNOZVCGZQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O6/c1-15(2)36-20-9-8-18(10-19(20)26)27-22-28-23(33)30(12-25(21(31)32)13-35-14-25)24(34)29(22)11-17-6-4-16(3)5-7-17/h4-10,15H,11-14H2,1-3H3,(H,31,32)(H,27,28,33).

What are the key properties of 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid?

3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid has a molecular weight of 514.97 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 118945430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).