methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide

C16H26BrIN6O3 — CID 109459705

About methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide

methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 109459705) has the molecular formula C16H26BrIN6O3 and a molecular weight of 557.23 g/mol. Its IUPAC name is methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide
• PubChem CID: 109459705
• Molecular Formula: C16H26BrIN6O3
• Molecular Weight: 557.23 g/mol
• Exact Mass: 556.03
• IUPAC Name: methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)OC)N1CCN(c2ncc(Br)c(OC)n2)CC1.I
• InChI: InChI=1S/C16H25BrN6O3.HI/c1-4-18-15(19-6-5-13(24)25-2)22-7-9-23(10-8-22)16-20-11-12(17)14(21-16)26-3;/h11H,4-10H2,1-3H3,(H,18,19);1H
• InChIKey: QWWJELRAJNWJTH-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 92.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.23
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide?

The IUPAC name of methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide (CID 109459705) is methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide.

What is the SMILES notation for methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide?

The canonical SMILES for methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N1CCN(c2ncc(Br)c(OC)n2)CC1.I.

What is the InChIKey of methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide?

The InChIKey is QWWJELRAJNWJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN6O3.HI/c1-4-18-15(19-6-5-13(24)25-2)22-7-9-23(10-8-22)16-20-11-12(17)14(21-16)26-3;/h11H,4-10H2,1-3H3,(H,18,19);1H.

What are the key properties of methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide?

methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 557.23 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 109459705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).