2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

C29H31N5O3 — CID 108759810

About 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (PubChem CID 108759810) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
• PubChem CID: 108759810
• Molecular Formula: C29H31N5O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.24
• IUPAC Name: 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
• SMILES: Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)CC2)n1
• InChI: InChI=1S/C29H31N5O3/c1-21-30-25(22-10-4-2-5-11-22)20-26(31-21)32-16-18-33(19-17-32)27(35)14-6-3-9-15-34-28(36)23-12-7-8-13-24(23)29(34)37/h2,4-5,7-8,10-13,20H,3,6,9,14-19H2,1H3
• InChIKey: XPNXIJKMZBNPLJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?

The IUPAC name of 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (CID 108759810) is 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?

The canonical SMILES for 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)CC2)n1.

What is the InChIKey of 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?

The InChIKey is XPNXIJKMZBNPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-21-30-25(22-10-4-2-5-11-22)20-26(31-21)32-16-18-33(19-17-32)27(35)14-6-3-9-15-34-28(36)23-12-7-8-13-24(23)29(34)37/h2,4-5,7-8,10-13,20H,3,6,9,14-19H2,1H3.

What are the key properties of 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?

2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione has a molecular weight of 497.60 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 108759810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).