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

C26H31FN6O4 — CID 54461105

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

2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide (PubChem CID 54461105) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54461105
• Molecular Formula: C26H31FN6O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide
• SMILES: CCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1
• InChI: InChI=1S/C26H31FN6O4/c1-3-9-28-24(34)26(2)15-36-23(37-16-26)22-31-20(17-4-6-18(27)7-5-17)21(32-22)19-8-10-29-25(30-19)33-11-13-35-14-12-33/h4-8,10,23H,3,9,11-16H2,1-2H3,(H,28,34)(H,31,32)
• InChIKey: XBRMXLNXKOBLOS-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide (CID 54461105) is 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-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]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide is CCCNC(=O)C1(C)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]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide?

The InChIKey is XBRMXLNXKOBLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-3-9-28-24(34)26(2)15-36-23(37-16-26)22-31-20(17-4-6-18(27)7-5-17)21(32-22)19-8-10-29-25(30-19)33-11-13-35-14-12-33/h4-8,10,23H,3,9,11-16H2,1-2H3,(H,28,34)(H,31,32).

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

2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54461105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).