2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H27BrIN7O2 — CID 110043194

About 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043194) has the molecular formula C17H27BrIN7O2 and a molecular weight of 568.26 g/mol. Its IUPAC name is 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110043194
• Molecular Formula: C17H27BrIN7O2
• Molecular Weight: 568.26 g/mol
• Exact Mass: 567.05
• IUPAC Name: 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: C=CCN/C(=N\CC(=O)N(C)C)N1CCN(c2ncc(Br)c(OC)n2)CC1.I
• InChI: InChI=1S/C17H26BrN7O2.HI/c1-5-6-19-16(21-12-14(26)23(2)3)24-7-9-25(10-8-24)17-20-11-13(18)15(22-17)27-4;/h5,11H,1,6-10,12H2,2-4H3,(H,19,21);1H
• InChIKey: FLFKAGBVVANQIM-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 86.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.26
LogP ≤ 5	1.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043194) is 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)N1CCN(c2ncc(Br)c(OC)n2)CC1.I.

What is the InChIKey of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is FLFKAGBVVANQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN7O2.HI/c1-5-6-19-16(21-12-14(26)23(2)3)24-7-9-25(10-8-24)17-20-11-13(18)15(22-17)27-4;/h5,11H,1,6-10,12H2,2-4H3,(H,19,21);1H.

What are the key properties of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 568.26 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).