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

C18H17FN3O+ — CID 5038588

IUPAC1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
SMILESO=C(Cn1c2[n+](c3ccccc31)CCCN2)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O/c19-14-8-6-13(7-9-14)17(23)12-22-16-5-2-1-4-15(16)21-11-3-10-20-18(21)22/h1-2,4-9H,3,10-12H2/p+1
InChIKeyDOJUOVCNPMRSDP-UHFFFAOYSA-O
MW310.35 g/mol
LogP2.77
Rot. Bonds3

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

1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone (PubChem CID 5038588) has the molecular formula C18H17FN3O+ and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
PubChem CID5038588
Molecular FormulaC18H17FN3O+
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
SMILESO=C(Cn1c2[n+](c3ccccc31)CCCN2)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O/c19-14-8-6-13(7-9-14)17(23)12-22-16-5-2-1-4-15(16)21-11-3-10-20-18(21)22/h1-2,4-9H,3,10-12H2/p+1
InChIKeyDOJUOVCNPMRSDP-UHFFFAOYSA-O
XLogP2.77
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.77
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-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656789
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
1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 6982708
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384
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
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 76901109
1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride
CID 44657017
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylquinoxalin-2-one
CID 95921163

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone (CID 5038588) is 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone is O=C(Cn1c2[n+](c3ccccc31)CCCN2)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone?
The InChIKey is DOJUOVCNPMRSDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16FN3O/c19-14-8-6-13(7-9-14)17(23)12-22-16-5-2-1-4-15(16)21-11-3-10-20-18(21)22/h1-2,4-9H,3,10-12H2/p+1.
What are the key properties of 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone?
1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone has a molecular weight of 310.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone is sourced from PubChem (CID 5038588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).