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

C32H39FN6O5 — CID 57131998

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

(1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 57131998) has the molecular formula C32H39FN6O5 and a molecular weight of 606.70 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 57131998
• Molecular Formula: C32H39FN6O5
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.30
• IUPAC Name: (1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)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)CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)n3)[nH]2)OC1
• InChI: InChI=1S/C32H39FN6O5/c1-31(29(41)44-32(28(34)40)15-6-3-7-16-32)18-42-27(43-19-31)26-38-24(20-10-12-21(33)13-11-20)25(39-26)23-14-17-35-30(37-23)36-22-8-4-2-5-9-22/h10-14,17,22,27H,2-9,15-16,18-19H2,1H3,(H2,34,40)(H,38,39)(H,35,36,37)
• InChIKey: USCXRXUWPQXYMO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 154.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 57131998) is (1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

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

The canonical SMILES for (1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)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)CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)n3)[nH]2)OC1.

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

The InChIKey is USCXRXUWPQXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O5/c1-31(29(41)44-32(28(34)40)15-6-3-7-16-32)18-42-27(43-19-31)26-38-24(20-10-12-21(33)13-11-20)25(39-26)23-14-17-35-30(37-23)36-22-8-4-2-5-9-22/h10-14,17,22,27H,2-9,15-16,18-19H2,1H3,(H2,34,40)(H,38,39)(H,35,36,37).

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

(1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 606.70 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcyclohexyl) 2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 57131998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).