[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

C24H23Cl2N3O6 — CID 16540903

About [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 16540903) has the molecular formula C24H23Cl2N3O6 and a molecular weight of 520.37 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

• Compound Name: [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
• PubChem CID: 16540903
• Molecular Formula: C24H23Cl2N3O6
• Molecular Weight: 520.37 g/mol
• Exact Mass: 519.10
• IUPAC Name: [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
• SMILES: Cn1c(=O)c(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C24H23Cl2N3O6/c1-28-23(32)21(22(27)29(24(28)33)13-15-6-3-2-4-7-15)18(30)14-35-20(31)8-5-11-34-19-10-9-16(25)12-17(19)26/h2-4,6-7,9-10,12H,5,8,11,13-14,27H2,1H3
• InChIKey: YNTNQQVIFXNTBU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 122.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?

The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (CID 16540903) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?

The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is Cn1c(=O)c(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?

The InChIKey is YNTNQQVIFXNTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O6/c1-28-23(32)21(22(27)29(24(28)33)13-15-6-3-2-4-7-15)18(30)14-35-20(31)8-5-11-34-19-10-9-16(25)12-17(19)26/h2-4,6-7,9-10,12H,5,8,11,13-14,27H2,1H3.

What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 520.37 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 16540903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).