(1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

C31H37FN6O6 — CID 57128293

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

(1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 57128293) has the molecular formula C31H37FN6O6 and a molecular weight of 608.67 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 57128293
• Molecular Formula: C31H37FN6O6
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.28
• IUPAC Name: (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• SMILES: CC1(C(=O)OC2(C(N)=O)CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CCCO4)n3)[nH]2)OC1
• InChI: InChI=1S/C31H37FN6O6/c1-30(28(40)44-31(27(33)39)12-3-2-4-13-31)17-42-26(43-18-30)25-37-23(19-7-9-20(32)10-8-19)24(38-25)22-11-14-34-29(36-22)35-16-21-6-5-15-41-21/h7-11,14,21,26H,2-6,12-13,15-18H2,1H3,(H2,33,39)(H,37,38)(H,34,35,36)
• InChIKey: YYNBOZOWXRPZEZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 163.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 57128293) is (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

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

The canonical SMILES for (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is CC1(C(=O)OC2(C(N)=O)CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CCCO4)n3)[nH]2)OC1.

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

The InChIKey is YYNBOZOWXRPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O6/c1-30(28(40)44-31(27(33)39)12-3-2-4-13-31)17-42-26(43-18-30)25-37-23(19-7-9-20(32)10-8-19)24(38-25)22-11-14-34-29(36-22)35-16-21-6-5-15-41-21/h7-11,14,21,26H,2-6,12-13,15-18H2,1H3,(H2,33,39)(H,37,38)(H,34,35,36).

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

(1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 608.67 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 57128293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).