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

C22H17BrClN3 — CID 136800733

IUPAC(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESClc1cccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C22H17BrClN3/c23-16-10-8-14(9-11-16)19-13-21(15-4-3-5-17(24)12-15)27-20-7-2-1-6-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21+/m0/s1
InChIKeyMOVQQQYSHFCABJ-PZJWPPBQSA-N
MW438.76 g/mol
LogP6.60
Rot. Bonds2

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

(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136800733) has the molecular formula C22H17BrClN3 and a molecular weight of 438.76 g/mol. Its IUPAC name is (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136800733
Molecular FormulaC22H17BrClN3
Molecular Weight438.76 g/mol
Exact Mass437.03
IUPAC Name(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESClc1cccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C22H17BrClN3/c23-16-10-8-14(9-11-16)19-13-21(15-4-3-5-17(24)12-15)27-20-7-2-1-6-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21+/m0/s1
InChIKeyMOVQQQYSHFCABJ-PZJWPPBQSA-N
XLogP6.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3823858
(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
(2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136762215
4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3847771
(2S,4R)-4-(3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671486
(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
(2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743066
(2R,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743067
2-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3851461
(2R,4S)-4-(2-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671420

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136800733) is (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is Clc1cccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1.
What is the InChIKey of (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is MOVQQQYSHFCABJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H17BrClN3/c23-16-10-8-14(9-11-16)19-13-21(15-4-3-5-17(24)12-15)27-20-7-2-1-6-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21+/m0/s1.
What are the key properties of (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 438.76 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136800733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).