1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

C22H23BrN6O — CID 71236947

IUPAC1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILES[Br-].[N-]=[N+]=NCCCCN1c2nccc[n+]2C(c2ccccc2)C1(O)c1ccccc1
InChIInChI=1S/C22H23N6O.BrH/c23-26-25-15-7-8-17-28-21-24-14-9-16-27(21)20(18-10-3-1-4-11-18)22(28,29)19-12-5-2-6-13-19;/h1-6,9-14,16,20,29H,7-8,15,17H2;1H/q+1;/p-1
InChIKeyZGBJGQVBNVZLLF-UHFFFAOYSA-M
MW467.37 g/mol
LogP0.72
Rot. Bonds7

About 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 71236947) has the molecular formula C22H23BrN6O and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID71236947
Molecular FormulaC22H23BrN6O
Molecular Weight467.37 g/mol
Exact Mass466.11
IUPAC Name1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILES[Br-].[N-]=[N+]=NCCCCN1c2nccc[n+]2C(c2ccccc2)C1(O)c1ccccc1
InChIInChI=1S/C22H23N6O.BrH/c23-26-25-15-7-8-17-28-21-24-14-9-16-27(21)20(18-10-3-1-4-11-18)22(28,29)19-12-5-2-6-13-19;/h1-6,9-14,16,20,29H,7-8,15,17H2;1H/q+1;/p-1
InChIKeyZGBJGQVBNVZLLF-UHFFFAOYSA-M
XLogP0.72
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 71236947) is 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is [Br-].[N-]=[N+]=NCCCCN1c2nccc[n+]2C(c2ccccc2)C1(O)c1ccccc1.
What is the InChIKey of 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is ZGBJGQVBNVZLLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N6O.BrH/c23-26-25-15-7-8-17-28-21-24-14-9-16-27(21)20(18-10-3-1-4-11-18)22(28,29)19-12-5-2-6-13-19;/h1-6,9-14,16,20,29H,7-8,15,17H2;1H/q+1;/p-1.
What are the key properties of 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 467.37 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 71236947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).