2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride

C20H28ClN5O2 — CID 15592392

About 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride (PubChem CID 15592392) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
• PubChem CID: 15592392
• Molecular Formula: C20H28ClN5O2
• Molecular Weight: 405.93 g/mol
• Exact Mass: 405.19
• IUPAC Name: 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
• SMILES: Cl.O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C20H27N5O2.ClH/c26-18-16-6-1-2-7-17(16)19(27)25(18)11-4-3-10-23-12-14-24(15-13-23)20-21-8-5-9-22-20;/h1-2,5,8-9,16-17H,3-4,6-7,10-15H2;1H
• InChIKey: GEVUBWBRPZCTGM-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 69.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.93
LogP ≤ 5	1.75
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?

The IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride (CID 15592392) is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride.

What is the SMILES notation for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?

The canonical SMILES for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride is Cl.O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?

The InChIKey is GEVUBWBRPZCTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.ClH/c26-18-16-6-1-2-7-17(16)19(27)25(18)11-4-3-10-23-12-14-24(15-13-23)20-21-8-5-9-22-20;/h1-2,5,8-9,16-17H,3-4,6-7,10-15H2;1H.

What are the key properties of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 15592392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).