N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C27H36FN7O4 — CID 54031038

About N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54031038) has the molecular formula C27H36FN7O4 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54031038
• Molecular Formula: C27H36FN7O4
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.28
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: COCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCN(C)C)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C27H36FN7O4/c1-27(25(36)29-13-14-35(2)3)16-38-24(39-17-27)23-33-21(18-6-8-19(28)9-7-18)22(34-23)20-10-12-31-26(32-20)30-11-5-15-37-4/h6-10,12,24H,5,11,13-17H2,1-4H3,(H,29,36)(H,33,34)(H,30,31,32)
• InChIKey: LFPQJKUFRARAOA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 126.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
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 N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54031038) is N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is COCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCN(C)C)CO3)nc2-c2ccc(F)cc2)n1.

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

The InChIKey is LFPQJKUFRARAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O4/c1-27(25(36)29-13-14-35(2)3)16-38-24(39-17-27)23-33-21(18-6-8-19(28)9-7-18)22(34-23)20-10-12-31-26(32-20)30-11-5-15-37-4/h6-10,12,24H,5,11,13-17H2,1-4H3,(H,29,36)(H,33,34)(H,30,31,32).

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

N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54031038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).