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

C23H23FN6O5 — CID 56983735

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

carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 56983735) has the molecular formula C23H23FN6O5 and a molecular weight of 482.47 g/mol. Its IUPAC name is carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 56983735
• Molecular Formula: C23H23FN6O5
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.17
• IUPAC Name: carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-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(NC4CC4)n3)[nH]2)OC1
• InChI: InChI=1S/C23H23FN6O5/c1-23(20(31)35-21(25)32)10-33-19(34-11-23)18-29-16(12-2-4-13(24)5-3-12)17(30-18)15-8-9-26-22(28-15)27-14-6-7-14/h2-5,8-9,14,19H,6-7,10-11H2,1H3,(H2,25,32)(H,29,30)(H,26,27,28)
• InChIKey: BSLGEJTXLJJLAN-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 154.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 56983735) is carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

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

The canonical SMILES for carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-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(NC4CC4)n3)[nH]2)OC1.

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

The InChIKey is BSLGEJTXLJJLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O5/c1-23(20(31)35-21(25)32)10-33-19(34-11-23)18-29-16(12-2-4-13(24)5-3-12)17(30-18)15-8-9-26-22(28-15)27-14-6-7-14/h2-5,8-9,14,19H,6-7,10-11H2,1H3,(H2,25,32)(H,29,30)(H,26,27,28).

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

carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 482.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 56983735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).