[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C23H17ClN4O7 — CID 2494317

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2494317) has the molecular formula C23H17ClN4O7 and a molecular weight of 496.86 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 2494317
• Molecular Formula: C23H17ClN4O7
• Molecular Weight: 496.86 g/mol
• Exact Mass: 496.08
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c(=O)n(C)c1=O
• InChI: InChI=1S/C23H17ClN4O7/c1-26-18(25)17(21(32)27(2)23(26)34)16(29)10-35-22(33)11-3-8-14-15(9-11)20(31)28(19(14)30)13-6-4-12(24)5-7-13/h3-9H,10,25H2,1-2H3
• InChIKey: VIAFZKNHOWLZEL-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 150.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.86
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2494317) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is VIAFZKNHOWLZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O7/c1-26-18(25)17(21(32)27(2)23(26)34)16(29)10-35-22(33)11-3-8-14-15(9-11)20(31)28(19(14)30)13-6-4-12(24)5-7-13/h3-9H,10,25H2,1-2H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 496.86 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2494317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).