[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate

C24H25ClN4O6 — CID 24982695

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 24982695) has the molecular formula C24H25ClN4O6 and a molecular weight of 500.94 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
• PubChem CID: 24982695
• Molecular Formula: C24H25ClN4O6
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.15
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
• SMILES: CN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H25ClN4O6/c1-24(2,35-17-11-9-16(25)10-12-17)22(32)34-14-18(30)28(3)19-20(26)29(23(33)27-21(19)31)13-15-7-5-4-6-8-15/h4-12H,13-14,26H2,1-3H3,(H,27,31,33)
• InChIKey: GXFBCNPOJVPFPP-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 136.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 24982695) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate.

What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate is CN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?

The InChIKey is GXFBCNPOJVPFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O6/c1-24(2,35-17-11-9-16(25)10-12-17)22(32)34-14-18(30)28(3)19-20(26)29(23(33)27-21(19)31)13-15-7-5-4-6-8-15/h4-12H,13-14,26H2,1-3H3,(H,27,31,33).

What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate?

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 500.94 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 24982695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).