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

C17H22BrN3O2 — CID 56658014

IUPAC(2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1.[Br-]
InChIInChI=1S/C17H22N3O2.BrH/c1-3-4-12-20-16-18-10-5-11-19(16)13-17(20,21)14-6-8-15(22-2)9-7-14;/h5-11,21H,3-4,12-13H2,1-2H3;1H/q+1;/p-1/t17-;/m1./s1
InChIKeyHUGDVJBDYMFONP-UNTBIKODSA-M
MW380.29 g/mol
LogP-1.15
Rot. Bonds5

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

(2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56658014) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56658014
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name(2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1.[Br-]
InChIInChI=1S/C17H22N3O2.BrH/c1-3-4-12-20-16-18-10-5-11-19(16)13-17(20,21)14-6-8-15(22-2)9-7-14;/h5-11,21H,3-4,12-13H2,1-2H3;1H/q+1;/p-1/t17-;/m1./s1
InChIKeyHUGDVJBDYMFONP-UNTBIKODSA-M
XLogP-1.15
TPSA49.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56658014) is (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1.[Br-].
What is the InChIKey of (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is HUGDVJBDYMFONP-UNTBIKODSA-M. The full InChI is InChI=1S/C17H22N3O2.BrH/c1-3-4-12-20-16-18-10-5-11-19(16)13-17(20,21)14-6-8-15(22-2)9-7-14;/h5-11,21H,3-4,12-13H2,1-2H3;1H/q+1;/p-1/t17-;/m1./s1.
What are the key properties of (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 380.29 g/mol, XLogP of -1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56658014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).