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

C30H29FN6O5 — CID 57060926

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

(1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 57060926) has the molecular formula C30H29FN6O5 and a molecular weight of 572.60 g/mol. Its IUPAC name is (1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 57060926
• Molecular Formula: C30H29FN6O5
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.22
• IUPAC Name: (1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• SMILES: CC1(C(=O)OC2(C(N)=O)CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccc4)n3)[nH]2)OC1
• InChI: InChI=1S/C30H29FN6O5/c1-29(27(39)42-30(12-13-30)26(32)38)16-40-25(41-17-29)24-36-22(19-7-9-20(31)10-8-19)23(37-24)21-11-14-33-28(35-21)34-15-18-5-3-2-4-6-18/h2-11,14,25H,12-13,15-17H2,1H3,(H2,32,38)(H,36,37)(H,33,34,35)
• InChIKey: UGHXYVWROYMBND-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 154.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 57060926) is (1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

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

The canonical SMILES for (1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is CC1(C(=O)OC2(C(N)=O)CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccc4)n3)[nH]2)OC1.

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

The InChIKey is UGHXYVWROYMBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O5/c1-29(27(39)42-30(12-13-30)26(32)38)16-40-25(41-17-29)24-36-22(19-7-9-20(31)10-8-19)23(37-24)21-11-14-33-28(35-21)34-15-18-5-3-2-4-6-18/h2-11,14,25H,12-13,15-17H2,1H3,(H2,32,38)(H,36,37)(H,33,34,35).

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

(1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 572.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 57060926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).