magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide

C14H17Br3MgN4O2 — CID 158766036

IUPACmagnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide
SMILESCC(=O)c1ncc(Br)cn1.CC(C)(O)c1ncc(Br)cn1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C7H9BrN2O.C6H5BrN2O.CH3.BrH.Mg/c1-7(2,11)6-9-3-5(8)4-10-6;1-4(10)6-8-2-5(7)3-9-6;;;/h3-4,11H,1-2H3;2-3H,1H3;1H3;1H;/q;;-1;;+2/p-1
InChIKeyOXYWGERHCSWZHA-UHFFFAOYSA-M
MW537.33 g/mol
LogP-0.02
Rot. Bonds2

About magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide

magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide (PubChem CID 158766036) has the molecular formula C14H17Br3MgN4O2 and a molecular weight of 537.33 g/mol. Its IUPAC name is magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide.

Molecular Properties

Compound Namemagnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide
PubChem CID158766036
Molecular FormulaC14H17Br3MgN4O2
Molecular Weight537.33 g/mol
Exact Mass533.88
IUPAC Namemagnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide
SMILESCC(=O)c1ncc(Br)cn1.CC(C)(O)c1ncc(Br)cn1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C7H9BrN2O.C6H5BrN2O.CH3.BrH.Mg/c1-7(2,11)6-9-3-5(8)4-10-6;1-4(10)6-8-2-5(7)3-9-6;;;/h3-4,11H,1-2H3;2-3H,1H3;1H3;1H;/q;;-1;;+2/p-1
InChIKeyOXYWGERHCSWZHA-UHFFFAOYSA-M
XLogP-0.02
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide?
The IUPAC name of magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide (CID 158766036) is magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide.
What is the SMILES notation for magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide?
The canonical SMILES for magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide is CC(=O)c1ncc(Br)cn1.CC(C)(O)c1ncc(Br)cn1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide?
The InChIKey is OXYWGERHCSWZHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9BrN2O.C6H5BrN2O.CH3.BrH.Mg/c1-7(2,11)6-9-3-5(8)4-10-6;1-4(10)6-8-2-5(7)3-9-6;;;/h3-4,11H,1-2H3;2-3H,1H3;1H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide?
magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide has a molecular weight of 537.33 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-(5-bromopyrimidin-2-yl)ethanone;2-(5-bromopyrimidin-2-yl)propan-2-ol;carbanide;bromide is sourced from PubChem (CID 158766036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).