4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C25H28N6O6 — CID 167736864

About 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167736864) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167736864
• Molecular Formula: C25H28N6O6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cn1cc(CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2CCNC2)c(=O)n(C)c1=O
• InChI: InChI=1S/C25H28N6O6/c1-28-11-15(22(34)29(2)25(28)37)13-30(16-8-9-26-10-16)12-14-4-3-5-17-20(14)24(36)31(23(17)35)18-6-7-19(32)27-21(18)33/h3-5,11,16,18,26H,6-10,12-13H2,1-2H3,(H,27,32,33)
• InChIKey: WWXVCVRKDQXDSE-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 142.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	2
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 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167736864) is 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1cc(CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2CCNC2)c(=O)n(C)c1=O.

What is the InChIKey of 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is WWXVCVRKDQXDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6/c1-28-11-15(22(34)29(2)25(28)37)13-30(16-8-9-26-10-16)12-14-4-3-5-17-20(14)24(36)31(23(17)35)18-6-7-19(32)27-21(18)33/h3-5,11,16,18,26H,6-10,12-13H2,1-2H3,(H,27,32,33).

What are the key properties of 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 508.54 g/mol, XLogP of -1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167736864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).