(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

C22H14BrClFN3 — CID 136824894

IUPAC(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESFc1cccc(Cl)c1[C@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21
InChIInChI=1S/C22H14BrClFN3/c23-14-6-3-5-13(11-14)18-12-20(21-15(24)7-4-8-16(21)25)28-19-10-2-1-9-17(19)26-22(28)27-18/h1-12,20H,(H,26,27)/t20-/m1/s1
InChIKeyFATMWMDOSSDTEY-HXUWFJFHSA-N
MW454.73 g/mol
LogP6.65
Rot. Bonds2

About (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 136824894) has the molecular formula C22H14BrClFN3 and a molecular weight of 454.73 g/mol. Its IUPAC name is (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID136824894
Molecular FormulaC22H14BrClFN3
Molecular Weight454.73 g/mol
Exact Mass453.00
IUPAC Name(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESFc1cccc(Cl)c1[C@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21
InChIInChI=1S/C22H14BrClFN3/c23-14-6-3-5-13(11-14)18-12-20(21-15(24)7-4-8-16(21)25)28-19-10-2-1-9-17(19)26-22(28)27-18/h1-12,20H,(H,26,27)/t20-/m1/s1
InChIKeyFATMWMDOSSDTEY-HXUWFJFHSA-N
XLogP6.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2-chloro-6-fluorophenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668102
4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4165235
(4S)-4-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136824895
(4R)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682744
(4S)-4-(4-bromophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682715
4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
(4R)-2-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136790394
4-(2-chloro-6-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5005919
(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
2-(5-bromothiophen-2-yl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4296144
(4R)-4-(4-chlorophenyl)-2-[4-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668065

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 136824894) is (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is Fc1cccc(Cl)c1[C@H]1C=C(c2cccc(Br)c2)Nc2nc3ccccc3n21.
What is the InChIKey of (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is FATMWMDOSSDTEY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H14BrClFN3/c23-14-6-3-5-13(11-14)18-12-20(21-15(24)7-4-8-16(21)25)28-19-10-2-1-9-17(19)26-22(28)27-18/h1-12,20H,(H,26,27)/t20-/m1/s1.
What are the key properties of (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 454.73 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136824894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).