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

C19H24BrN3O — CID 56675370

IUPAC(2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCCC1.[Br-]
InChIInChI=1S/C19H24N3O.BrH/c23-19(16-9-4-3-5-10-16)15-21-14-8-13-20-18(21)22(19)17-11-6-1-2-7-12-17;/h3-5,8-10,13-14,17,23H,1-2,6-7,11-12,15H2;1H/q+1;/p-1/t19-;/m1./s1
InChIKeyVJDROOVKIPGWHG-FSRHSHDFSA-M
MW390.33 g/mol
LogP-0.24
Rot. Bonds2

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

(2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56675370) has the molecular formula C19H24BrN3O and a molecular weight of 390.33 g/mol. Its IUPAC name is (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56675370
Molecular FormulaC19H24BrN3O
Molecular Weight390.33 g/mol
Exact Mass389.11
IUPAC Name(2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCCC1.[Br-]
InChIInChI=1S/C19H24N3O.BrH/c23-19(16-9-4-3-5-10-16)15-21-14-8-13-20-18(21)22(19)17-11-6-1-2-7-12-17;/h3-5,8-10,13-14,17,23H,1-2,6-7,11-12,15H2;1H/q+1;/p-1/t19-;/m1./s1
InChIKeyVJDROOVKIPGWHG-FSRHSHDFSA-M
XLogP-0.24
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 5-0.24
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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Related Compounds

(2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56658106
2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300608
(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56668487
(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56661626
2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300528
1-cyclohexyl-3-hydroxy-3-phenyl-1-azaspiro[3.5]nonan-2-one
CID 10470842
1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 71236571
(2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56668509
1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 67300574
2-(4-bromophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide
CID 21177528
(2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56682030
3-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-ol
CID 59036221

Frequently Asked Questions

What is the IUPAC name of (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56675370) is (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCCC1.[Br-].
What is the InChIKey of (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is VJDROOVKIPGWHG-FSRHSHDFSA-M. The full InChI is InChI=1S/C19H24N3O.BrH/c23-19(16-9-4-3-5-10-16)15-21-14-8-13-20-18(21)22(19)17-11-6-1-2-7-12-17;/h3-5,8-10,13-14,17,23H,1-2,6-7,11-12,15H2;1H/q+1;/p-1/t19-;/m1./s1.
What are the key properties of (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 390.33 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cycloheptyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56675370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).