[2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

C27H33FN6O5 — CID 22255155

About [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

[2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22255155) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
• PubChem CID: 22255155
• Molecular Formula: C27H33FN6O5
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.25
• IUPAC Name: [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
• SMILES: COCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C27H33FN6O5/c1-27(25(35)34-11-14-37-15-12-34)16-38-24(39-17-27)23-32-21(18-4-6-19(28)7-5-18)22(33-23)20-8-10-30-26(31-20)29-9-3-13-36-2/h4-8,10,24H,3,9,11-17H2,1-2H3,(H,32,33)(H,29,30,31)
• InChIKey: MLQOKWSMWZUBCM-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 123.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
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-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22255155) is [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is COCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1.

What is the InChIKey of [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

The InChIKey is MLQOKWSMWZUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O5/c1-27(25(35)34-11-14-37-15-12-34)16-38-24(39-17-27)23-32-21(18-4-6-19(28)7-5-18)22(33-23)20-8-10-30-26(31-20)29-9-3-13-36-2/h4-8,10,24H,3,9,11-17H2,1-2H3,(H,32,33)(H,29,30,31).

What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

[2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 540.60 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22255155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).