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

C22H25BrN4O3 — CID 56671983

IUPAC(2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2C23CC4CC(CC(C4)C2)C3)cc1.[Br-]
InChIInChI=1S/C22H25N4O3.BrH/c27-22(18-2-4-19(5-3-18)26(28)29)14-24-7-1-6-23-20(24)25(22)21-11-15-8-16(12-21)10-17(9-15)13-21;/h1-7,15-17,27H,8-14H2;1H/q+1;/p-1/t15?,16?,17?,21?,22-;/m1./s1
InChIKeyIVJIBWSXEXKRMG-VWISXKDWSA-M
MW473.37 g/mol
LogP-0.08
Rot. Bonds3

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

(2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56671983) has the molecular formula C22H25BrN4O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56671983
Molecular FormulaC22H25BrN4O3
Molecular Weight473.37 g/mol
Exact Mass472.11
IUPAC Name(2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2C23CC4CC(CC(C4)C2)C3)cc1.[Br-]
InChIInChI=1S/C22H25N4O3.BrH/c27-22(18-2-4-19(5-3-18)26(28)29)14-24-7-1-6-23-20(24)25(22)21-11-15-8-16(12-21)10-17(9-15)13-21;/h1-7,15-17,27H,8-14H2;1H/q+1;/p-1/t15?,16?,17?,21?,22-;/m1./s1
InChIKeyIVJIBWSXEXKRMG-VWISXKDWSA-M
XLogP-0.08
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 5-0.08
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56671983) is (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is O=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2C23CC4CC(CC(C4)C2)C3)cc1.[Br-].
What is the InChIKey of (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is IVJIBWSXEXKRMG-VWISXKDWSA-M. The full InChI is InChI=1S/C22H25N4O3.BrH/c27-22(18-2-4-19(5-3-18)26(28)29)14-24-7-1-6-23-20(24)25(22)21-11-15-8-16(12-21)10-17(9-15)13-21;/h1-7,15-17,27H,8-14H2;1H/q+1;/p-1/t15?,16?,17?,21?,22-;/m1./s1.
What are the key properties of (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 473.37 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56671983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).