1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide

C22H33BrN4O3 — CID 173061513

IUPAC1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide
SMILESC.C.O=[N+]([O-])c1ccc(C2(O)C[n+]3cccnc3N2C2CCCCCCC2)cc1.[Br-]
InChIInChI=1S/C20H25N4O3.2CH4.BrH/c25-20(16-9-11-18(12-10-16)24(26)27)15-22-14-6-13-21-19(22)23(20)17-7-4-2-1-3-5-8-17;;;/h6,9-14,17,25H,1-5,7-8,15H2;2*1H4;1H/q+1;;;/p-1
InChIKeyCUTGDGZVHGNYFV-UHFFFAOYSA-M
MW481.44 g/mol
LogP1.33
Rot. Bonds3

About 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide

1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide (PubChem CID 173061513) has the molecular formula C22H33BrN4O3 and a molecular weight of 481.44 g/mol. Its IUPAC name is 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide.

Molecular Properties

Compound Name1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide
PubChem CID173061513
Molecular FormulaC22H33BrN4O3
Molecular Weight481.44 g/mol
Exact Mass480.17
IUPAC Name1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide
SMILESC.C.O=[N+]([O-])c1ccc(C2(O)C[n+]3cccnc3N2C2CCCCCCC2)cc1.[Br-]
InChIInChI=1S/C20H25N4O3.2CH4.BrH/c25-20(16-9-11-18(12-10-16)24(26)27)15-22-14-6-13-21-19(22)23(20)17-7-4-2-1-3-5-8-17;;;/h6,9-14,17,25H,1-5,7-8,15H2;2*1H4;1H/q+1;;;/p-1
InChIKeyCUTGDGZVHGNYFV-UHFFFAOYSA-M
XLogP1.33
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56675370
(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56668487
(2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56661638
(2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56668509
1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 71236905
1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 67300619
1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300251
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300518
(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56678700
2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300528
3,3-difluoro-9-(3-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonane
CID 126835719
(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56661626

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide?
The IUPAC name of 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide (CID 173061513) is 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide.
What is the SMILES notation for 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide?
The canonical SMILES for 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide is C.C.O=[N+]([O-])c1ccc(C2(O)C[n+]3cccnc3N2C2CCCCCCC2)cc1.[Br-].
What is the InChIKey of 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide?
The InChIKey is CUTGDGZVHGNYFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N4O3.2CH4.BrH/c25-20(16-9-11-18(12-10-16)24(26)27)15-22-14-6-13-21-19(22)23(20)17-7-4-2-1-3-5-8-17;;;/h6,9-14,17,25H,1-5,7-8,15H2;2*1H4;1H/q+1;;;/p-1.
What are the key properties of 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide?
1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide has a molecular weight of 481.44 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide is sourced from PubChem (CID 173061513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).