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

C14H14Br2N6O — CID 71236571

IUPAC1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILES[Br-].[N-]=[N+]=NCCN1c2nccc[n+]2CC1(O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN6O.BrH/c15-12-4-2-11(3-5-12)14(22)10-20-8-1-6-17-13(20)21(14)9-7-18-19-16;/h1-6,8,22H,7,9-10H2;1H/q+1;/p-1
InChIKeyAVGXXLLEPJHYBC-UHFFFAOYSA-M
MW442.12 g/mol
LogP-0.89
Rot. Bonds4

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

1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 71236571) has the molecular formula C14H14Br2N6O and a molecular weight of 442.12 g/mol. Its IUPAC name is 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID71236571
Molecular FormulaC14H14Br2N6O
Molecular Weight442.12 g/mol
Exact Mass439.96
IUPAC Name1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILES[Br-].[N-]=[N+]=NCCN1c2nccc[n+]2CC1(O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN6O.BrH/c15-12-4-2-11(3-5-12)14(22)10-20-8-1-6-17-13(20)21(14)9-7-18-19-16;/h1-6,8,22H,7,9-10H2;1H/q+1;/p-1
InChIKeyAVGXXLLEPJHYBC-UHFFFAOYSA-M
XLogP-0.89
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.12
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 71236571) is 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is [Br-].[N-]=[N+]=NCCN1c2nccc[n+]2CC1(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is AVGXXLLEPJHYBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14BrN6O.BrH/c15-12-4-2-11(3-5-12)14(22)10-20-8-1-6-17-13(20)21(14)9-7-18-19-16;/h1-6,8,22H,7,9-10H2;1H/q+1;/p-1.
What are the key properties of 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 442.12 g/mol, XLogP of -0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 71236571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).