(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

C22H14Br2FN3 — CID 136824895

IUPAC(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESFc1ccc(Br)cc1[C@@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21
InChIInChI=1S/C22H14Br2FN3/c23-14-5-3-4-13(10-14)19-12-21(16-11-15(24)8-9-17(16)25)28-20-7-2-1-6-18(20)26-22(28)27-19/h1-12,21H,(H,26,27)/t21-/m0/s1
InChIKeyVKQVJBDMOAMGPX-NRFANRHFSA-N
MW499.18 g/mol
LogP6.76
Rot. Bonds2

About (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 136824895) has the molecular formula C22H14Br2FN3 and a molecular weight of 499.18 g/mol. Its IUPAC name is (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID136824895
Molecular FormulaC22H14Br2FN3
Molecular Weight499.18 g/mol
Exact Mass496.95
IUPAC Name(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESFc1ccc(Br)cc1[C@@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21
InChIInChI=1S/C22H14Br2FN3/c23-14-5-3-4-13(10-14)19-12-21(16-11-15(24)8-9-17(16)25)28-20-7-2-1-6-18(20)26-22(28)27-19/h1-12,21H,(H,26,27)/t21-/m0/s1
InChIKeyVKQVJBDMOAMGPX-NRFANRHFSA-N
XLogP6.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.18
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136824894
(4R)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682744
(4R)-2-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136790394
(4S)-4-(4-bromophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682715
(7R)-7-(5-bromo-2-fluorophenyl)-5-(3-bromophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136824903
2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4296144
(4S)-4-(4-bromophenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136856790
(4R)-4-(4-bromophenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136856789
4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
(4R)-2-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136715249
(4R)-2-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136902560
(4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667926

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 136824895) is (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is Fc1ccc(Br)cc1[C@@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21.
What is the InChIKey of (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is VKQVJBDMOAMGPX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H14Br2FN3/c23-14-5-3-4-13(10-14)19-12-21(16-11-15(24)8-9-17(16)25)28-20-7-2-1-6-18(20)26-22(28)27-19/h1-12,21H,(H,26,27)/t21-/m0/s1.
What are the key properties of (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 499.18 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136824895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).