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

C20H28BrN3O — CID 56668504

IUPAC(2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-]
InChIInChI=1S/C20H28N3O.BrH/c1-2-3-4-5-6-10-16-23-19-21-14-11-15-22(19)17-20(23,24)18-12-8-7-9-13-18;/h7-9,11-15,24H,2-6,10,16-17H2,1H3;1H/q+1;/p-1/t20-;/m1./s1
InChIKeyKBSRNVUQUVOCNG-VEIFNGETSA-M
MW406.37 g/mol
LogP0.40
Rot. Bonds8

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

(2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56668504) has the molecular formula C20H28BrN3O and a molecular weight of 406.37 g/mol. Its IUPAC name is (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56668504
Molecular FormulaC20H28BrN3O
Molecular Weight406.37 g/mol
Exact Mass405.14
IUPAC Name(2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-]
InChIInChI=1S/C20H28N3O.BrH/c1-2-3-4-5-6-10-16-23-19-21-14-11-15-22(19)17-20(23,24)18-12-8-7-9-13-18;/h7-9,11-15,24H,2-6,10,16-17H2,1H3;1H/q+1;/p-1/t20-;/m1./s1
InChIKeyKBSRNVUQUVOCNG-VEIFNGETSA-M
XLogP0.40
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluoro-phenyl)-6-(4-pyrimidin-2-yl-piperazin-1-yl)-hexan-3-ol
CID 10428490
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-ol
CID 10709212
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol
CID 25132724
8-(4-Methylpyrimidin-2-yl)-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
CID 3228658
(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-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661615

Frequently Asked Questions

What is the IUPAC name of (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56668504) is (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-].
What is the InChIKey of (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is KBSRNVUQUVOCNG-VEIFNGETSA-M. The full InChI is InChI=1S/C20H28N3O.BrH/c1-2-3-4-5-6-10-16-23-19-21-14-11-15-22(19)17-20(23,24)18-12-8-7-9-13-18;/h7-9,11-15,24H,2-6,10,16-17H2,1H3;1H/q+1;/p-1/t20-;/m1./s1.
What are the key properties of (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 406.37 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56668504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).