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

C27H33FN6O5 — CID 54535755

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

2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54535755) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54535755
• Molecular Formula: C27H33FN6O5
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.25
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: CC1(C(=O)NCCCO)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CCCO4)n3)[nH]2)OC1
• InChI: InChI=1S/C27H33FN6O5/c1-27(25(36)29-10-3-12-35)15-38-24(39-16-27)23-33-21(17-5-7-18(28)8-6-17)22(34-23)20-9-11-30-26(32-20)31-14-19-4-2-13-37-19/h5-9,11,19,24,35H,2-4,10,12-16H2,1H3,(H,29,36)(H,33,34)(H,30,31,32)
• InChIKey: YZQSEVUVXLMWIN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 143.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide (CID 54535755) is 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide.

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

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

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

The InChIKey is YZQSEVUVXLMWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O5/c1-27(25(36)29-10-3-12-35)15-38-24(39-16-27)23-33-21(17-5-7-18(28)8-6-17)22(34-23)20-9-11-30-26(32-20)31-14-19-4-2-13-37-19/h5-9,11,19,24,35H,2-4,10,12-16H2,1H3,(H,29,36)(H,33,34)(H,30,31,32).

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

2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54535755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).