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

C18H22BrN3O — CID 56661613

IUPAC(2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCC1.[Br-]
InChIInChI=1S/C18H22N3O.BrH/c22-18(15-8-3-1-4-9-15)14-20-13-7-12-19-17(20)21(18)16-10-5-2-6-11-16;/h1,3-4,7-9,12-13,16,22H,2,5-6,10-11,14H2;1H/q+1;/p-1/t18-;/m1./s1
InChIKeyAJFZYYPGNIGEFZ-GMUIIQOCSA-M
MW376.30 g/mol
LogP-0.63
Rot. Bonds2

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

(2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56661613) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56661613
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name(2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCC1.[Br-]
InChIInChI=1S/C18H22N3O.BrH/c22-18(15-8-3-1-4-9-15)14-20-13-7-12-19-17(20)21(18)16-10-5-2-6-11-16;/h1,3-4,7-9,12-13,16,22H,2,5-6,10-11,14H2;1H/q+1;/p-1/t18-;/m1./s1
InChIKeyAJFZYYPGNIGEFZ-GMUIIQOCSA-M
XLogP-0.63
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56661613) is (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCC1.[Br-].
What is the InChIKey of (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is AJFZYYPGNIGEFZ-GMUIIQOCSA-M. The full InChI is InChI=1S/C18H22N3O.BrH/c22-18(15-8-3-1-4-9-15)14-20-13-7-12-19-17(20)21(18)16-10-5-2-6-11-16;/h1,3-4,7-9,12-13,16,22H,2,5-6,10-11,14H2;1H/q+1;/p-1/t18-;/m1./s1.
What are the key properties of (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 376.30 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56661613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).