N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid

C28H28F2N6O5 — CID 175256860

About N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid

N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid (PubChem CID 175256860) has the molecular formula C28H28F2N6O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

• Compound Name: N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
• PubChem CID: 175256860
• Molecular Formula: C28H28F2N6O5
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.21
• IUPAC Name: N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
• SMILES: CC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(F)cc4)n3)[nH]2)OC1.CN(C)C=O
• InChI: InChI=1S/C25H21F2N5O4.C3H7NO/c1-25(23(33)34)12-35-22(36-13-25)21-31-19(14-2-4-15(26)5-3-14)20(32-21)18-10-11-28-24(30-18)29-17-8-6-16(27)7-9-17;1-4(2)3-5/h2-11,22H,12-13H2,1H3,(H,31,32)(H,33,34)(H,28,29,30);3H,1-2H3
• InChIKey: HFGIJMXQSQSJHW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 142.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid?

The IUPAC name of N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid (CID 175256860) is N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid.

What is the SMILES notation for N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid?

The canonical SMILES for N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid is CC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(F)cc4)n3)[nH]2)OC1.CN(C)C=O.

What is the InChIKey of N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid?

The InChIKey is HFGIJMXQSQSJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O4.C3H7NO/c1-25(23(33)34)12-35-22(36-13-25)21-31-19(14-2-4-15(26)5-3-14)20(32-21)18-10-11-28-24(30-18)29-17-8-6-16(27)7-9-17;1-4(2)3-5/h2-11,22H,12-13H2,1H3,(H,31,32)(H,33,34)(H,28,29,30);3H,1-2H3.

What are the key properties of N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid?

N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 566.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethylformamide;2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 175256860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).