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

C22H17BrFN3 — CID 136762215

IUPAC(2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESFc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C22H17BrFN3/c23-16-9-5-14(6-10-16)19-13-21(15-7-11-17(24)12-8-15)27-20-4-2-1-3-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m1/s1
InChIKeyGWYANDBZRBVFQY-TZIWHRDSSA-N
MW422.30 g/mol
LogP6.08
Rot. Bonds2

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

(2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136762215) has the molecular formula C22H17BrFN3 and a molecular weight of 422.30 g/mol. Its IUPAC name is (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136762215
Molecular FormulaC22H17BrFN3
Molecular Weight422.30 g/mol
Exact Mass421.06
IUPAC Name(2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESFc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C22H17BrFN3/c23-16-9-5-14(6-10-16)19-13-21(15-7-11-17(24)12-8-15)27-20-4-2-1-3-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m1/s1
InChIKeyGWYANDBZRBVFQY-TZIWHRDSSA-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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Related Compounds

4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3847771
(2S,4S)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800891
(2R,4R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800899
(2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800866
(2R,4R)-2-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671395
(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743028
(2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671416
2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3751151
(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800733
(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743034
2-(4-fluorophenyl)-4-(2-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3769694
2-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3851461

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136762215) is (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is Fc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is GWYANDBZRBVFQY-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H17BrFN3/c23-16-9-5-14(6-10-16)19-13-21(15-7-11-17(24)12-8-15)27-20-4-2-1-3-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m1/s1.
What are the key properties of (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2R,4R)-2-(4-bromophenyl)-4-(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 (2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136762215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).