2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid

C22H22FN5O4 — CID 22255009

About 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid

2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid (PubChem CID 22255009) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
• PubChem CID: 22255009
• Molecular Formula: C22H22FN5O4
• Molecular Weight: 439.45 g/mol
• Exact Mass: 439.17
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
• SMILES: C=CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)O)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C22H22FN5O4/c1-3-9-24-21-25-10-8-15(26-21)17-16(13-4-6-14(23)7-5-13)27-18(28-17)19-31-11-22(2,12-32-19)20(29)30/h3-8,10,19H,1,9,11-12H2,2H3,(H,27,28)(H,29,30)(H,24,25,26)
• InChIKey: ILQFTTBDDIOPOY-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 122.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid (CID 22255009) is 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid.

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

The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid is C=CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)O)CO3)nc2-c2ccc(F)cc2)n1.

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

The InChIKey is ILQFTTBDDIOPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-3-9-24-21-25-10-8-15(26-21)17-16(13-4-6-14(23)7-5-13)27-18(28-17)19-31-11-22(2,12-32-19)20(29)30/h3-8,10,19H,1,9,11-12H2,2H3,(H,27,28)(H,29,30)(H,24,25,26).

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

2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 439.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 22255009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).