ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate

C25H23N3O8 — CID 58317531

About ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate

ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 58317531) has the molecular formula C25H23N3O8 and a molecular weight of 493.47 g/mol. Its IUPAC name is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate
• PubChem CID: 58317531
• Molecular Formula: C25H23N3O8
• Molecular Weight: 493.47 g/mol
• Exact Mass: 493.15
• IUPAC Name: ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)n(Cc2ccc(OC)cc2OC)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H23N3O8/c1-4-36-24(32)20-18(13-28-22(30)16-7-5-6-8-17(16)23(28)31)27(25(33)26-21(20)29)12-14-9-10-15(34-2)11-19(14)35-3/h5-11H,4,12-13H2,1-3H3,(H,26,29,33)
• InChIKey: VQJINDIIOONYSF-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 137.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate?

The IUPAC name of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate (CID 58317531) is ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate?

The canonical SMILES for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)n(Cc2ccc(OC)cc2OC)c(=O)[nH]c1=O.

What is the InChIKey of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate?

The InChIKey is VQJINDIIOONYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O8/c1-4-36-24(32)20-18(13-28-22(30)16-7-5-6-8-17(16)23(28)31)27(25(33)26-21(20)29)12-14-9-10-15(34-2)11-19(14)35-3/h5-11H,4,12-13H2,1-3H3,(H,26,29,33).

What are the key properties of ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate?

ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 493.47 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 58317531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).