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

C27H32FN5O6 — CID 54422466

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

2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide (PubChem CID 54422466) has the molecular formula C27H32FN5O6 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
• PubChem CID: 54422466
• Molecular Formula: C27H32FN5O6
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
• SMILES: COCCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCC4CCCO4)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C27H32FN5O6/c1-27(25(34)30-14-19-4-3-11-36-19)15-38-24(39-16-27)23-32-21(17-5-7-18(28)8-6-17)22(33-23)20-9-10-29-26(31-20)37-13-12-35-2/h5-10,19,24H,3-4,11-16H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: WBTVLTXLRFYKRH-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 129.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	3.04
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 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide?

The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide (CID 54422466) is 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide is COCCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCC4CCCO4)CO3)nc2-c2ccc(F)cc2)n1.

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

The InChIKey is WBTVLTXLRFYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O6/c1-27(25(34)30-14-19-4-3-11-36-19)15-38-24(39-16-27)23-32-21(17-5-7-18(28)8-6-17)22(33-23)20-9-10-29-26(31-20)37-13-12-35-2/h5-10,19,24H,3-4,11-16H2,1-2H3,(H,30,34)(H,32,33).

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

2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54422466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).