1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone

C20H21BrN3O+ — CID 6982708

IUPAC1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
SMILESCc1cc2c(cc1C)[n+]1c(n2CC(=O)c2ccc(Br)cc2)NCCC1
InChIInChI=1S/C20H20BrN3O/c1-13-10-17-18(11-14(13)2)24(20-22-8-3-9-23(17)20)12-19(25)15-4-6-16(21)7-5-15/h4-7,10-11H,3,8-9,12H2,1-2H3/p+1
InChIKeyJHGVZPSTQMTZEV-UHFFFAOYSA-O
MW399.31 g/mol
LogP4.01
Rot. Bonds3

About 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone

1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone (PubChem CID 6982708) has the molecular formula C20H21BrN3O+ and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
PubChem CID6982708
Molecular FormulaC20H21BrN3O+
Molecular Weight399.31 g/mol
Exact Mass398.09
IUPAC Name1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
SMILESCc1cc2c(cc1C)[n+]1c(n2CC(=O)c2ccc(Br)cc2)NCCC1
InChIInChI=1S/C20H20BrN3O/c1-13-10-17-18(11-14(13)2)24(20-22-8-3-9-23(17)20)12-19(25)15-4-6-16(21)7-5-15/h4-7,10-11H,3,8-9,12H2,1-2H3/p+1
InChIKeyJHGVZPSTQMTZEV-UHFFFAOYSA-O
XLogP4.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone (CID 6982708) is 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone is Cc1cc2c(cc1C)[n+]1c(n2CC(=O)c2ccc(Br)cc2)NCCC1.
What is the InChIKey of 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone?
The InChIKey is JHGVZPSTQMTZEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20BrN3O/c1-13-10-17-18(11-14(13)2)24(20-22-8-3-9-23(17)20)12-19(25)15-4-6-16(21)7-5-15/h4-7,10-11H,3,8-9,12H2,1-2H3/p+1.
What are the key properties of 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone?
1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone has a molecular weight of 399.31 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone is sourced from PubChem (CID 6982708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).