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

C30H33FN6O4 — CID 54142955

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

N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54142955) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-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-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54142955
• Molecular Formula: C30H33FN6O4
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: CN(C)CCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1
• InChI: InChI=1S/C30H33FN6O4/c1-30(28(38)32-15-16-37(2)3)18-40-27(41-19-30)26-35-24(21-9-11-22(31)12-10-21)25(36-26)23-13-14-33-29(34-23)39-17-20-7-5-4-6-8-20/h4-14,27H,15-19H2,1-3H3,(H,32,38)(H,35,36)
• InChIKey: OCIZABFWKXSIDR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-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-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54142955) is N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-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-phenylmethoxypyrimidin-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-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CN(C)CCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1.

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

The InChIKey is OCIZABFWKXSIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-30(28(38)32-15-16-37(2)3)18-40-27(41-19-30)26-35-24(21-9-11-22(31)12-10-21)25(36-26)23-13-14-33-29(34-23)39-17-20-7-5-4-6-8-20/h4-14,27H,15-19H2,1-3H3,(H,32,38)(H,35,36).

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

N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54142955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).