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

C16H19ClN3O+ — CID 67300574

IUPAC1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCCCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN3O/c1-2-3-11-20-15-18-9-4-10-19(15)12-16(20,21)13-5-7-14(17)8-6-13/h4-10,21H,2-3,11-12H2,1H3/q+1
InChIKeyFGZZAZILHQCKKZ-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.49
Rot. Bonds4

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

1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 67300574) has the molecular formula C16H19ClN3O+ and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID67300574
Molecular FormulaC16H19ClN3O+
Molecular Weight304.80 g/mol
Exact Mass304.12
IUPAC Name1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCCCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN3O/c1-2-3-11-20-15-18-9-4-10-19(15)12-16(20,21)13-5-7-14(17)8-6-13/h4-10,21H,2-3,11-12H2,1H3/q+1
InChIKeyFGZZAZILHQCKKZ-UHFFFAOYSA-N
XLogP2.49
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.49
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 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 67300574) is 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is CCCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is FGZZAZILHQCKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN3O/c1-2-3-11-20-15-18-9-4-10-19(15)12-16(20,21)13-5-7-14(17)8-6-13/h4-10,21H,2-3,11-12H2,1H3/q+1.
What are the key properties of 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 304.80 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 67300574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).