2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

C20H13BrFN3S — CID 4296144

IUPAC2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESFc1ccccc1C1C=C(c2ccc(Br)s2)Nc2nc3ccccc3n21
InChIInChI=1S/C20H13BrFN3S/c21-19-10-9-18(26-19)15-11-17(12-5-1-2-6-13(12)22)25-16-8-4-3-7-14(16)23-20(25)24-15/h1-11,17H,(H,23,24)
InChIKeyFUCZJCQBCAYIOO-UHFFFAOYSA-N
MW426.31 g/mol
LogP6.06
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 4296144) has the molecular formula C20H13BrFN3S and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID4296144
Molecular FormulaC20H13BrFN3S
Molecular Weight426.31 g/mol
Exact Mass425.00
IUPAC Name2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESFc1ccccc1C1C=C(c2ccc(Br)s2)Nc2nc3ccccc3n21
InChIInChI=1S/C20H13BrFN3S/c21-19-10-9-18(26-19)15-11-17(12-5-1-2-6-13(12)22)25-16-8-4-3-7-14(16)23-20(25)24-15/h1-11,17H,(H,23,24)
InChIKeyFUCZJCQBCAYIOO-UHFFFAOYSA-N
XLogP6.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 4296144) is 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is Fc1ccccc1C1C=C(c2ccc(Br)s2)Nc2nc3ccccc3n21.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is FUCZJCQBCAYIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN3S/c21-19-10-9-18(26-19)15-11-17(12-5-1-2-6-13(12)22)25-16-8-4-3-7-14(16)23-20(25)24-15/h1-11,17H,(H,23,24).
What are the key properties of 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 426.31 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 4296144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).