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

C19H20BrN3O2 — CID 44656006

IUPAC1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
SMILESCOc1cccc(C(=O)Cn2c3[n+](c4ccccc42)CCCN3)c1.[Br-]
InChIInChI=1S/C19H19N3O2.BrH/c1-24-15-7-4-6-14(12-15)18(23)13-22-17-9-3-2-8-16(17)21-11-5-10-20-19(21)22;/h2-4,6-9,12H,5,10-11,13H2,1H3;1H
InChIKeyDRQPOWLJAQDLKV-UHFFFAOYSA-N
MW402.29 g/mol
LogP-0.36
Rot. Bonds4

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

1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide (PubChem CID 44656006) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
PubChem CID44656006
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
SMILESCOc1cccc(C(=O)Cn2c3[n+](c4ccccc42)CCCN3)c1.[Br-]
InChIInChI=1S/C19H19N3O2.BrH/c1-24-15-7-4-6-14(12-15)18(23)13-22-17-9-3-2-8-16(17)21-11-5-10-20-19(21)22;/h2-4,6-9,12H,5,10-11,13H2,1H3;1H
InChIKeyDRQPOWLJAQDLKV-UHFFFAOYSA-N
XLogP-0.36
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44657208
1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone
CID 2330831
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 84572007
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-methoxyphenyl)ethanone;hydrobromide
CID 90485166
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 82121920
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
2-(3-aminoazetidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 121200257
1-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196984
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43227216

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The IUPAC name of 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide (CID 44656006) is 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide is COc1cccc(C(=O)Cn2c3[n+](c4ccccc42)CCCN3)c1.[Br-].
What is the InChIKey of 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The InChIKey is DRQPOWLJAQDLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.BrH/c1-24-15-7-4-6-14(12-15)18(23)13-22-17-9-3-2-8-16(17)21-11-5-10-20-19(21)22;/h2-4,6-9,12H,5,10-11,13H2,1H3;1H.
What are the key properties of 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide has a molecular weight of 402.29 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide is sourced from PubChem (CID 44656006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).