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

C17H28BrIN6O3 — CID 109459515

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

methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 109459515) has the molecular formula C17H28BrIN6O3 and a molecular weight of 571.26 g/mol. Its IUPAC name is methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
• PubChem CID: 109459515
• Molecular Formula: C17H28BrIN6O3
• Molecular Weight: 571.26 g/mol
• Exact Mass: 570.05
• IUPAC Name: methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
• SMILES: CCN/C(=N\CC(C)C(=O)OC)N1CCN(c2ncc(Br)c(OC)n2)CC1.I
• InChI: InChI=1S/C17H27BrN6O3.HI/c1-5-19-16(20-10-12(2)15(25)27-4)23-6-8-24(9-7-23)17-21-11-13(18)14(22-17)26-3;/h11-12H,5-10H2,1-4H3,(H,19,20);1H
• InChIKey: REYZFSCUHGBMKL-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 92.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.26
LogP ≤ 5	1.76
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]-2-methylpropanoate;hydroiodide?

The IUPAC name of methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (CID 109459515) is methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.

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

The canonical SMILES for methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=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]-2-methylpropanoate;hydroiodide?

The InChIKey is REYZFSCUHGBMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN6O3.HI/c1-5-19-16(20-10-12(2)15(25)27-4)23-6-8-24(9-7-23)17-21-11-13(18)14(22-17)26-3;/h11-12H,5-10H2,1-4H3,(H,19,20);1H.

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

methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 571.26 g/mol, XLogP of 1.76, 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]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 109459515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).