2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid

C27H24ClN5O5 — CID 174228497

About 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid

2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid (PubChem CID 174228497) has the molecular formula C27H24ClN5O5 and a molecular weight of 533.97 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid
• PubChem CID: 174228497
• Molecular Formula: C27H24ClN5O5
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.15
• IUPAC Name: 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC1Cn1c(=O)nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C27H24ClN5O5/c1-27(23(34)35)14-18(27)16-33-25(36)31-24(32(26(33)37)15-17-5-7-19(28)8-6-17)30-20-9-11-21(12-10-20)38-22-4-2-3-13-29-22/h2-13,18H,14-16H2,1H3,(H,34,35)(H,30,31,36)
• InChIKey: OHAPZZWATNVCAG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid?

The IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid (CID 174228497) is 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid is CC1(C(=O)O)CC1Cn1c(=O)nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid?

The InChIKey is OHAPZZWATNVCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O5/c1-27(23(34)35)14-18(27)16-33-25(36)31-24(32(26(33)37)15-17-5-7-19(28)8-6-17)30-20-9-11-21(12-10-20)38-22-4-2-3-13-29-22/h2-13,18H,14-16H2,1H3,(H,34,35)(H,30,31,36).

What are the key properties of 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid?

2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 533.97 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 174228497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).