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

C17H21BrClN3O — CID 56661627

IUPAC(2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C17H21ClN3O.BrH/c1-2-3-4-12-21-16-19-10-5-11-20(16)13-17(21,22)14-6-8-15(18)9-7-14;/h5-11,22H,2-4,12-13H2,1H3;1H/q+1;/p-1/t17-;/m1./s1
InChIKeyAZNCVWMVARYZIL-UNTBIKODSA-M
MW398.73 g/mol
LogP-0.12
Rot. Bonds5

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

(2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56661627) has the molecular formula C17H21BrClN3O and a molecular weight of 398.73 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56661627
Molecular FormulaC17H21BrClN3O
Molecular Weight398.73 g/mol
Exact Mass397.06
IUPAC Name(2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C17H21ClN3O.BrH/c1-2-3-4-12-21-16-19-10-5-11-20(16)13-17(21,22)14-6-8-15(18)9-7-14;/h5-11,22H,2-4,12-13H2,1H3;1H/q+1;/p-1/t17-;/m1./s1
InChIKeyAZNCVWMVARYZIL-UNTBIKODSA-M
XLogP-0.12
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 5-0.12
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-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56661627) is (2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is AZNCVWMVARYZIL-UNTBIKODSA-M. The full InChI is InChI=1S/C17H21ClN3O.BrH/c1-2-3-4-12-21-16-19-10-5-11-20(16)13-17(21,22)14-6-8-15(18)9-7-14;/h5-11,22H,2-4,12-13H2,1H3;1H/q+1;/p-1/t17-;/m1./s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-2-(4-chlorophenyl)-1-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 398.73 g/mol, XLogP of -0.12, 5 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-pentyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56661627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).