carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

C25H22FN7O5 — CID 56983305

About carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 56983305) has the molecular formula C25H22FN7O5 and a molecular weight of 519.49 g/mol. Its IUPAC name is carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 56983305
• Molecular Formula: C25H22FN7O5
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.17
• IUPAC Name: carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• SMILES: CC1(C(=O)OC(N)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccncc4)n3)[nH]2)OC1
• InChI: InChI=1S/C25H22FN7O5/c1-25(22(34)38-23(27)35)12-36-21(37-13-25)20-32-18(14-2-4-15(26)5-3-14)19(33-20)17-8-11-29-24(31-17)30-16-6-9-28-10-7-16/h2-11,21H,12-13H2,1H3,(H2,27,35)(H,32,33)(H,28,29,30,31)
• InChIKey: WRTUXJQRKITFMP-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 167.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The IUPAC name of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 56983305) is carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is CC1(C(=O)OC(N)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccncc4)n3)[nH]2)OC1.

What is the InChIKey of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The InChIKey is WRTUXJQRKITFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O5/c1-25(22(34)38-23(27)35)12-36-21(37-13-25)20-32-18(14-2-4-15(26)5-3-14)19(33-20)17-8-11-29-24(31-17)30-16-6-9-28-10-7-16/h2-11,21H,12-13H2,1H3,(H2,27,35)(H,32,33)(H,28,29,30,31).

What are the key properties of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 519.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 56983305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).