1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide

C18H18BrN3O — CID 44656789

IUPAC1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
SMILESO=C(Cn1c2[n+](c3ccccc31)CCCN2)c1ccccc1.[Br-]
InChIInChI=1S/C18H17N3O.BrH/c22-17(14-7-2-1-3-8-14)13-21-16-10-5-4-9-15(16)20-12-6-11-19-18(20)21;/h1-5,7-10H,6,11-13H2;1H
InChIKeyICGCLTUIFJPMEF-UHFFFAOYSA-N
MW372.27 g/mol
LogP-0.37
Rot. Bonds3

About 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide

1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide (PubChem CID 44656789) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
PubChem CID44656789
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
SMILESO=C(Cn1c2[n+](c3ccccc31)CCCN2)c1ccccc1.[Br-]
InChIInChI=1S/C18H17N3O.BrH/c22-17(14-7-2-1-3-8-14)13-21-16-10-5-4-9-15(16)20-12-6-11-19-18(20)21;/h1-5,7-10H,6,11-13H2;1H
InChIKeyICGCLTUIFJPMEF-UHFFFAOYSA-N
XLogP-0.37
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 5-0.37
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

1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 5038588
1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656006
1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656362
10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44657208
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384
1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 6982708
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride
CID 44657017
4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
CID 44656530
(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol
CID 7361872
2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone
CID 20578741

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The IUPAC name of 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide (CID 44656789) is 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide.
What is the SMILES notation for 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The canonical SMILES for 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide is O=C(Cn1c2[n+](c3ccccc31)CCCN2)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The InChIKey is ICGCLTUIFJPMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O.BrH/c22-17(14-7-2-1-3-8-14)13-21-16-10-5-4-9-15(16)20-12-6-11-19-18(20)21;/h1-5,7-10H,6,11-13H2;1H.
What are the key properties of 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide has a molecular weight of 372.27 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide is sourced from PubChem (CID 44656789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).