2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C22H32IN7O2 — CID 111205915

About 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111205915) has the molecular formula C22H32IN7O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111205915
• Molecular Formula: C22H32IN7O2
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H31N7O2.HI/c1-4-23-21(28-11-13-29(14-12-28)22-24-9-6-10-25-22)26-16-18-7-5-8-19(15-18)31-17-20(30)27(2)3;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,23,26);1H
• InChIKey: BUPAUQVBIVPCII-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 86.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111205915) is 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is BUPAUQVBIVPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2.HI/c1-4-23-21(28-11-13-29(14-12-28)22-24-9-6-10-25-22)26-16-18-7-5-8-19(15-18)31-17-20(30)27(2)3;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,23,26);1H.

What are the key properties of 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111205915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).