2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide

C24H22BrN3O — CID 2853239

IUPAC2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O.BrH/c28-23(20-13-11-19(12-14-20)18-7-2-1-3-8-18)17-27-22-10-5-4-9-21(22)26-16-6-15-25-24(26)27;/h1-5,7-14H,6,15-17H2;1H
InChIKeyXFADDKJSSBVGFT-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.20
Rot. Bonds4

About 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide

2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide (PubChem CID 2853239) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
PubChem CID2853239
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O.BrH/c28-23(20-13-11-19(12-14-20)18-7-2-1-3-8-18)17-27-22-10-5-4-9-21(22)26-16-6-15-25-24(26)27;/h1-5,7-14H,6,15-17H2;1H
InChIKeyXFADDKJSSBVGFT-UHFFFAOYSA-N
XLogP5.20
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide (CID 2853239) is 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide is Br.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide?
The InChIKey is XFADDKJSSBVGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O.BrH/c28-23(20-13-11-19(12-14-20)18-7-2-1-3-8-18)17-27-22-10-5-4-9-21(22)26-16-6-15-25-24(26)27;/h1-5,7-14H,6,15-17H2;1H.
What are the key properties of 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide?
2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide has a molecular weight of 448.36 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-(4-phenylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 2853239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).