9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole

C23H24ClF3N4O2 — CID 68737890

About 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole

9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole (PubChem CID 68737890) has the molecular formula C23H24ClF3N4O2 and a molecular weight of 480.92 g/mol. Its IUPAC name is 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole
• PubChem CID: 68737890
• Molecular Formula: C23H24ClF3N4O2
• Molecular Weight: 480.92 g/mol
• Exact Mass: 480.15
• IUPAC Name: 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole
• SMILES: COc1ccc(N2CCCn3c2nc2c(Cl)ccc(COC(C4CC4)C(F)(F)F)c23)c(C)n1
• InChI: InChI=1S/C23H24ClF3N4O2/c1-13-17(8-9-18(28-13)32-2)30-10-3-11-31-20-15(6-7-16(24)19(20)29-22(30)31)12-33-21(14-4-5-14)23(25,26)27/h6-9,14,21H,3-5,10-12H2,1-2H3
• InChIKey: FYFWLHWZOOZTGW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.92
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole?

The IUPAC name of 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole (CID 68737890) is 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole.

What is the SMILES notation for 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole?

The canonical SMILES for 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole is COc1ccc(N2CCCn3c2nc2c(Cl)ccc(COC(C4CC4)C(F)(F)F)c23)c(C)n1.

What is the InChIKey of 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole?

The InChIKey is FYFWLHWZOOZTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O2/c1-13-17(8-9-18(28-13)32-2)30-10-3-11-31-20-15(6-7-16(24)19(20)29-22(30)31)12-33-21(14-4-5-14)23(25,26)27/h6-9,14,21H,3-5,10-12H2,1-2H3.

What are the key properties of 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole?

9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole has a molecular weight of 480.92 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-6-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1-(6-methoxy-2-methyl-3-pyridinyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 68737890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).