(2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

C20H26BrN3O — CID 56661615

IUPAC(2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCCCC1.[Br-]
InChIInChI=1S/C20H26N3O.BrH/c24-20(17-10-5-4-6-11-17)16-22-15-9-14-21-19(22)23(20)18-12-7-2-1-3-8-13-18;/h4-6,9-11,14-15,18,24H,1-3,7-8,12-13,16H2;1H/q+1;/p-1/t20-;/m1./s1
InChIKeyRFHPDMIEDZKPJE-VEIFNGETSA-M
MW404.35 g/mol
LogP0.15
Rot. Bonds2

About (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

(2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56661615) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56661615
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC Name(2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCCCC1.[Br-]
InChIInChI=1S/C20H26N3O.BrH/c24-20(17-10-5-4-6-11-17)16-22-15-9-14-21-19(22)23(20)18-12-7-2-1-3-8-13-18;/h4-6,9-11,14-15,18,24H,1-3,7-8,12-13,16H2;1H/q+1;/p-1/t20-;/m1./s1
InChIKeyRFHPDMIEDZKPJE-VEIFNGETSA-M
XLogP0.15
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 50.15
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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Related Compounds

1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-ol
CID 10709212
(2S)-2-(4-chlorophenyl)-1-decyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 53303375
(2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56658012
(2S)-2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56658107
(2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56658111
(2S)-1-decyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56658126
(2S)-2-(4-fluorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661545
(2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661613
(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661625
(2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661627
(2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661631
(2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661633

Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56661615) is (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCCCC1.[Br-].
What is the InChIKey of (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is RFHPDMIEDZKPJE-VEIFNGETSA-M. The full InChI is InChI=1S/C20H26N3O.BrH/c24-20(17-10-5-4-6-11-17)16-22-15-9-14-21-19(22)23(20)18-12-7-2-1-3-8-13-18;/h4-6,9-11,14-15,18,24H,1-3,7-8,12-13,16H2;1H/q+1;/p-1/t20-;/m1./s1.
What are the key properties of (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 404.35 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56661615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).