4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

C22H17BrFN3 — CID 3847771

IUPAC4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESFc1ccc(C2CC(c3ccc(Br)cc3)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C22H17BrFN3/c23-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)26-22-25-18-3-1-2-4-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)
InChIKeyQNVLQJZPGKNICT-UHFFFAOYSA-N
MW422.30 g/mol
LogP6.08
Rot. Bonds2

About 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 3847771) has the molecular formula C22H17BrFN3 and a molecular weight of 422.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID3847771
Molecular FormulaC22H17BrFN3
Molecular Weight422.30 g/mol
Exact Mass421.06
IUPAC Name4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESFc1ccc(C2CC(c3ccc(Br)cc3)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C22H17BrFN3/c23-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)26-22-25-18-3-1-2-4-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)
InChIKeyQNVLQJZPGKNICT-UHFFFAOYSA-N
XLogP6.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 3847771) is 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is Fc1ccc(C2CC(c3ccc(Br)cc3)n3c(nc4ccccc43)N2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is QNVLQJZPGKNICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3/c23-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)26-22-25-18-3-1-2-4-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26).
What are the key properties of 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 422.30 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 3847771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).