2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide

C26H31FN6O5 — CID 54392322

About 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide

2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54392322) has the molecular formula C26H31FN6O5 and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54392322
• Molecular Formula: C26H31FN6O5
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: CC1(C(=O)NCCCO)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1
• InChI: InChI=1S/C26H31FN6O5/c1-26(24(35)28-8-2-12-34)15-37-23(38-16-26)22-31-20(17-3-5-18(27)6-4-17)21(32-22)19-7-9-29-25(30-19)33-10-13-36-14-11-33/h3-7,9,23,34H,2,8,10-16H2,1H3,(H,28,35)(H,31,32)
• InChIKey: VHNAZJGIKSMVLL-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 134.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide (CID 54392322) is 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NCCCO)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1.

What is the InChIKey of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide?

The InChIKey is VHNAZJGIKSMVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O5/c1-26(24(35)28-8-2-12-34)15-37-23(38-16-26)22-31-20(17-3-5-18(27)6-4-17)21(32-22)19-7-9-29-25(30-19)33-10-13-36-14-11-33/h3-7,9,23,34H,2,8,10-16H2,1H3,(H,28,35)(H,31,32).

What are the key properties of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide?

2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54392322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).