2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C25H27N7O3 — CID 122345168

About 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 122345168) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
• PubChem CID: 122345168
• Molecular Formula: C25H27N7O3
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.22
• IUPAC Name: 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
• SMILES: Cc1nc(N2CCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)cc(-n2cnc(C)c2C)n1
• InChI: InChI=1S/C25H27N7O3/c1-15-16(2)31(14-26-15)22-13-21(27-18(4)28-22)29-9-11-30(12-10-29)23(33)17(3)32-24(34)19-7-5-6-8-20(19)25(32)35/h5-8,13-14,17H,9-12H2,1-4H3
• InChIKey: QSZHVIJWKWWPAP-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 104.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 122345168) is 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is Cc1nc(N2CCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)cc(-n2cnc(C)c2C)n1.

What is the InChIKey of 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?

The InChIKey is QSZHVIJWKWWPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-15-16(2)31(14-26-15)22-13-21(27-18(4)28-22)29-9-11-30(12-10-29)23(33)17(3)32-24(34)19-7-5-6-8-20(19)25(32)35/h5-8,13-14,17H,9-12H2,1-4H3.

What are the key properties of 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?

2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 473.54 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 122345168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).