cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H25F2N3O3 — CID 51406870

About cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 51406870) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 51406870
• Molecular Formula: C25H25F2N3O3
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.19
• IUPAC Name: cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1
• InChI: InChI=1S/C25H25F2N3O3/c1-15-21(23(31)32-16-9-3-2-4-10-16)22(17-11-5-8-14-20(17)33-24(26)27)30-19-13-7-6-12-18(19)29-25(30)28-15/h5-8,11-14,16,22,24H,2-4,9-10H2,1H3,(H,28,29)/t22-/m1/s1
• InChIKey: QIAQQBYNGZLWAH-JOCHJYFZSA-N
• XLogP: 5.80
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The IUPAC name of cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 51406870) is cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

What is the SMILES notation for cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The canonical SMILES for cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(F)F)n2c(nc3ccccc32)N1.

What is the InChIKey of cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The InChIKey is QIAQQBYNGZLWAH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-15-21(23(31)32-16-9-3-2-4-10-16)22(17-11-5-8-14-20(17)33-24(26)27)30-19-13-7-6-12-18(19)29-25(30)28-15/h5-8,11-14,16,22,24H,2-4,9-10H2,1H3,(H,28,29)/t22-/m1/s1.

What are the key properties of cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 453.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R)-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 51406870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).