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

C18H23BrN4O3 — CID 67300251

IUPAC1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCN1c2nccc[n+]2CC1(O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C18H23N4O3.BrH/c1-2-3-4-5-13-21-17-19-11-6-12-20(17)14-18(21,23)15-7-9-16(10-8-15)22(24)25;/h6-12,23H,2-5,13-14H2,1H3;1H/q+1;/p-1
InChIKeyCNKGURNJFCDJMA-UHFFFAOYSA-M
MW423.31 g/mol
LogP-0.47
Rot. Bonds7

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

1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 67300251) has the molecular formula C18H23BrN4O3 and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID67300251
Molecular FormulaC18H23BrN4O3
Molecular Weight423.31 g/mol
Exact Mass422.10
IUPAC Name1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCN1c2nccc[n+]2CC1(O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C18H23N4O3.BrH/c1-2-3-4-5-13-21-17-19-11-6-12-20(17)14-18(21,23)15-7-9-16(10-8-15)22(24)25;/h6-12,23H,2-5,13-14H2,1H3;1H/q+1;/p-1
InChIKeyCNKGURNJFCDJMA-UHFFFAOYSA-M
XLogP-0.47
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56678700
(2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661611
1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 67300619
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-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-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide
CID 173061513
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 22141127
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 22141201

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 67300251) is 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCN1c2nccc[n+]2CC1(O)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is CNKGURNJFCDJMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N4O3.BrH/c1-2-3-4-5-13-21-17-19-11-6-12-20(17)14-18(21,23)15-7-9-16(10-8-15)22(24)25;/h6-12,23H,2-5,13-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 423.31 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 67300251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).