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

C16H19N4O3+ — CID 71236905

IUPAC1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCC(C)(C)N1c2nccc[n+]2CC1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N4O3/c1-15(2,3)19-14-17-9-4-10-18(14)11-16(19,21)12-5-7-13(8-6-12)20(22)23/h4-10,21H,11H2,1-3H3/q+1
InChIKeyRVIJXNKAJYKMCS-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.74
Rot. Bonds2

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

1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 71236905) has the molecular formula C16H19N4O3+ and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID71236905
Molecular FormulaC16H19N4O3+
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCC(C)(C)N1c2nccc[n+]2CC1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N4O3/c1-15(2,3)19-14-17-9-4-10-18(14)11-16(19,21)12-5-7-13(8-6-12)20(22)23/h4-10,21H,11H2,1-3H3/q+1
InChIKeyRVIJXNKAJYKMCS-UHFFFAOYSA-N
XLogP1.74
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.74
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

(4-Nitro-phenyl)-phenyl-pyrimidin-5-yl-methanol
CID 13813649
(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
(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661625
(2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56668504
(2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56671983
(2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56675272
(2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56675387
(2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56678602

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 71236905) is 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is CC(C)(C)N1c2nccc[n+]2CC1(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is RVIJXNKAJYKMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O3/c1-15(2,3)19-14-17-9-4-10-18(14)11-16(19,21)12-5-7-13(8-6-12)20(22)23/h4-10,21H,11H2,1-3H3/q+1.
What are the key properties of 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 315.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 71236905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).