N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C26H33FN6O5 — CID 54100849

About N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54100849) has the molecular formula C26H33FN6O5 and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54100849
• Molecular Formula: C26H33FN6O5
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: COCCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCN(C)C)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C26H33FN6O5/c1-26(24(34)28-11-12-33(2)3)15-37-23(38-16-26)22-31-20(17-5-7-18(27)8-6-17)21(32-22)19-9-10-29-25(30-19)36-14-13-35-4/h5-10,23H,11-16H2,1-4H3,(H,28,34)(H,31,32)
• InChIKey: NAJYYUWFJPOGBY-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 123.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
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 N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54100849) is N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is COCCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCN(C)C)CO3)nc2-c2ccc(F)cc2)n1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The InChIKey is NAJYYUWFJPOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O5/c1-26(24(34)28-11-12-33(2)3)15-37-23(38-16-26)22-31-20(17-5-7-18(27)8-6-17)21(32-22)19-9-10-29-25(30-19)36-14-13-35-4/h5-10,23H,11-16H2,1-4H3,(H,28,34)(H,31,32).

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 528.59 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54100849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).