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

C24H22FN3 — CID 136671416

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

(2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136671416) has the molecular formula C24H22FN3 and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
• PubChem CID: 136671416
• Molecular Formula: C24H22FN3
• Molecular Weight: 371.46 g/mol
• Exact Mass: 371.18
• IUPAC Name: (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
• SMILES: CCc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)Nc3nc4ccccc4n32)cc1
• InChI: InChI=1S/C24H22FN3/c1-2-16-7-9-18(10-8-16)23-15-21(17-11-13-19(25)14-12-17)27-24-26-20-5-3-4-6-22(20)28(23)24/h3-14,21,23H,2,15H2,1H3,(H,26,27)/t21-,23+/m0/s1
• InChIKey: YILJBYRSIULZSG-JTHBVZDNSA-N
• XLogP: 5.88
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.46
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?

The IUPAC name of (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136671416) is (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

What is the SMILES notation for (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?

The canonical SMILES for (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is CCc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)Nc3nc4ccccc4n32)cc1.

What is the InChIKey of (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?

The InChIKey is YILJBYRSIULZSG-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H22FN3/c1-2-16-7-9-18(10-8-16)23-15-21(17-11-13-19(25)14-12-17)27-24-26-20-5-3-4-6-22(20)28(23)24/h3-14,21,23H,2,15H2,1H3,(H,26,27)/t21-,23+/m0/s1.

What are the key properties of (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?

(2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 371.46 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136671416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).