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

C19H25BrClN3O — CID 56661631

IUPAC(2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C19H25ClN3O.BrH/c1-2-3-4-5-6-14-23-18-21-12-7-13-22(18)15-19(23,24)16-8-10-17(20)11-9-16;/h7-13,24H,2-6,14-15H2,1H3;1H/q+1;/p-1/t19-;/m1./s1
InChIKeyWZPXZIRHDNZFLC-FSRHSHDFSA-M
MW426.79 g/mol
LogP0.66
Rot. Bonds7

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

(2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56661631) has the molecular formula C19H25BrClN3O and a molecular weight of 426.79 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56661631
Molecular FormulaC19H25BrClN3O
Molecular Weight426.79 g/mol
Exact Mass425.09
IUPAC Name(2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C19H25ClN3O.BrH/c1-2-3-4-5-6-14-23-18-21-12-7-13-22(18)15-19(23,24)16-8-10-17(20)11-9-16;/h7-13,24H,2-6,14-15H2,1H3;1H/q+1;/p-1/t19-;/m1./s1
InChIKeyWZPXZIRHDNZFLC-FSRHSHDFSA-M
XLogP0.66
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56661631) is (2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is WZPXZIRHDNZFLC-FSRHSHDFSA-M. The full InChI is InChI=1S/C19H25ClN3O.BrH/c1-2-3-4-5-6-14-23-18-21-12-7-13-22(18)15-19(23,24)16-8-10-17(20)11-9-16;/h7-13,24H,2-6,14-15H2,1H3;1H/q+1;/p-1/t19-;/m1./s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 426.79 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-heptyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56661631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).