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

C25H22BrN3O — CID 139230428

IUPAC1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESOC1(c2ccccc2)C(c2ccccc2)[n+]2cccnc2N1Cc1ccccc1.[Br-]
InChIInChI=1S/C25H22N3O.BrH/c29-25(22-15-8-3-9-16-22)23(21-13-6-2-7-14-21)27-18-10-17-26-24(27)28(25)19-20-11-4-1-5-12-20;/h1-18,23,29H,19H2;1H/q+1;/p-1
InChIKeyRLLAEBDYKBPVAZ-UHFFFAOYSA-M
MW460.38 g/mol
LogP0.83
Rot. Bonds4

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

1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 139230428) has the molecular formula C25H22BrN3O and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID139230428
Molecular FormulaC25H22BrN3O
Molecular Weight460.38 g/mol
Exact Mass459.09
IUPAC Name1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESOC1(c2ccccc2)C(c2ccccc2)[n+]2cccnc2N1Cc1ccccc1.[Br-]
InChIInChI=1S/C25H22N3O.BrH/c29-25(22-15-8-3-9-16-22)23(21-13-6-2-7-14-21)27-18-10-17-26-24(27)28(25)19-20-11-4-1-5-12-20;/h1-18,23,29H,19H2;1H/q+1;/p-1
InChIKeyRLLAEBDYKBPVAZ-UHFFFAOYSA-M
XLogP0.83
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 139230428) is 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is OC1(c2ccccc2)C(c2ccccc2)[n+]2cccnc2N1Cc1ccccc1.[Br-].
What is the InChIKey of 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is RLLAEBDYKBPVAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N3O.BrH/c29-25(22-15-8-3-9-16-22)23(21-13-6-2-7-14-21)27-18-10-17-26-24(27)28(25)19-20-11-4-1-5-12-20;/h1-18,23,29H,19H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 460.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-diphenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 139230428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).