2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole

C22H16BrN3 — CID 3074969

IUPAC2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESBrc1ccc(C2=CC(c3ccccc3)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C22H16BrN3/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)24-22(26)25-19/h1-14,21H,(H,24,25)
InChIKeyNKRIASDAEXTZRX-UHFFFAOYSA-N
MW402.30 g/mol
LogP5.85
Rot. Bonds2

About 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole

2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 3074969) has the molecular formula C22H16BrN3 and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID3074969
Molecular FormulaC22H16BrN3
Molecular Weight402.30 g/mol
Exact Mass401.05
IUPAC Name2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESBrc1ccc(C2=CC(c3ccccc3)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C22H16BrN3/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)24-22(26)25-19/h1-14,21H,(H,24,25)
InChIKeyNKRIASDAEXTZRX-UHFFFAOYSA-N
XLogP5.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 3074969) is 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole is Brc1ccc(C2=CC(c3ccccc3)n3c(nc4ccccc43)N2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is NKRIASDAEXTZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)24-22(26)25-19/h1-14,21H,(H,24,25).
What are the key properties of 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole?
2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 402.30 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 3074969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).