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

C24H25FN6O5 — CID 56981736

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

carbamoyl 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 56981736) has the molecular formula C24H25FN6O5 and a molecular weight of 496.50 g/mol. Its IUPAC name is carbamoyl 2-[5-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 56981736
• Molecular Formula: C24H25FN6O5
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.19
• IUPAC Name: carbamoyl 2-[5-[2-(cyclopropylmethylamino)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(NCC4CC4)n3)[nH]2)OC1
• InChI: InChI=1S/C24H25FN6O5/c1-24(21(32)36-22(26)33)11-34-20(35-12-24)19-30-17(14-4-6-15(25)7-5-14)18(31-19)16-8-9-27-23(29-16)28-10-13-2-3-13/h4-9,13,20H,2-3,10-12H2,1H3,(H2,26,33)(H,30,31)(H,27,28,29)
• InChIKey: SVTBQBDQNCSQPI-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 154.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	3.17
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-(cyclopropylmethylamino)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-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 56981736) is carbamoyl 2-[5-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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(NCC4CC4)n3)[nH]2)OC1.

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

The InChIKey is SVTBQBDQNCSQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O5/c1-24(21(32)36-22(26)33)11-34-20(35-12-24)19-30-17(14-4-6-15(25)7-5-14)18(31-19)16-8-9-27-23(29-16)28-10-13-2-3-13/h4-9,13,20H,2-3,10-12H2,1H3,(H2,26,33)(H,30,31)(H,27,28,29).

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

carbamoyl 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 496.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 56981736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).