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

C22H17ClFN3 — CID 136743034

IUPAC(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESFc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C22H17ClFN3/c23-17-6-2-1-5-16(17)21-13-19(14-9-11-15(24)12-10-14)26-22-25-18-7-3-4-8-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)/t19-,21+/m0/s1
InChIKeyFRISTXGCCPNUIS-PZJWPPBQSA-N
MW377.85 g/mol
LogP5.98
Rot. Bonds2

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

(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136743034) has the molecular formula C22H17ClFN3 and a molecular weight of 377.85 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136743034
Molecular FormulaC22H17ClFN3
Molecular Weight377.85 g/mol
Exact Mass377.11
IUPAC Name(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESFc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C22H17ClFN3/c23-17-6-2-1-5-16(17)21-13-19(14-9-11-15(24)12-10-14)26-22-25-18-7-3-4-8-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)/t19-,21+/m0/s1
InChIKeyFRISTXGCCPNUIS-PZJWPPBQSA-N
XLogP5.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.85
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-(2-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671420
(2R,4R)-2-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671395
2-(4-fluorophenyl)-4-(2-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3769694
4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3847771
(2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136762215
(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
(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743028
(2S,4S)-2-(4-bromophenyl)-4-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800866
(2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671416
2-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3851461
(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136742986

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136743034) is (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is Fc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3c(nc4ccccc43)N2)cc1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is FRISTXGCCPNUIS-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H17ClFN3/c23-17-6-2-1-5-16(17)21-13-19(14-9-11-15(24)12-10-14)26-22-25-18-7-3-4-8-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)/t19-,21+/m0/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 377.85 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136743034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).