About carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 57038732) has the molecular formula C22H22FN5O7
and a molecular weight of 487.44 g/mol. Its IUPAC name is carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)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-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate |
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| PubChem CID | 57038732 |
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| Molecular Formula | C22H22FN5O7 |
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| Molecular Weight | 487.44 g/mol |
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| Exact Mass | 487.15 |
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| IUPAC Name | carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate |
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| SMILES | CC1(C(=O)OC(N)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCCO)n3)[nH]2)OC1 |
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| InChI | InChI=1S/C22H22FN5O7/c1-22(19(30)35-20(24)31)10-33-18(34-11-22)17-27-15(12-2-4-13(23)5-3-12)16(28-17)14-6-7-25-21(26-14)32-9-8-29/h2-7,18,29H,8-11H2,1H3,(H2,24,31)(H,27,28) |
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| InChIKey | NBNAGQNHLFHCMT-UHFFFAOYSA-N |
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| XLogP | 1.72 |
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| TPSA | 171.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 487.44 |
| LogP ≤ 5 | 1.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)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-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 57038732) is carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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(OCCO)n3)[nH]2)OC1.
What is the InChIKey of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
The InChIKey is NBNAGQNHLFHCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O7/c1-22(19(30)35-20(24)31)10-33-18(34-11-22)17-27-15(12-2-4-13(23)5-3-12)16(28-17)14-6-7-25-21(26-14)32-9-8-29/h2-7,18,29H,8-11H2,1H3,(H2,24,31)(H,27,28).
What are the key properties of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 487.44 g/mol, XLogP of 1.72, 7 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-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 57038732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).