2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione

C₂₁H₁₅N₅O₂ — CID 122184058

About 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione

2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione (PubChem CID 122184058) has the molecular formula C₂₁H₁₅N₅O₂ and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 122184058
• Molecular Formula: C₂₁H₁₅N₅O₂
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.12
• IUPAC Name: 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione
• SMILES: Nc1nccc(-c2cn(CN3C(=O)c4ccccc4C3=O)c3ccccc23)n1
• InChI: InChI=1S/C21H15N5O2/c22-21-23-10-9-17(24-21)16-11-25(18-8-4-3-5-13(16)18)12-26-19(27)14-6-1-2-7-15(14)20(26)28/h1-11H,12H2,(H2,22,23,24)
• InChIKey: BWYXBUXYLSHCNO-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione (CID 122184058) is 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione is Nc1nccc(-c2cn(CN3C(=O)c4ccccc4C3=O)c3ccccc23)n1.

What is the InChIKey of 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is BWYXBUXYLSHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c22-21-23-10-9-17(24-21)16-11-25(18-8-4-3-5-13(16)18)12-26-19(27)14-6-1-2-7-15(14)20(26)28/h1-11H,12H2,(H2,22,23,24).

What are the key properties of 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione?

2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 369.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-aminopyrimidin-4-yl)indol-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 122184058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122184058 — identifiers, structure, computed properties (public domain)

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