2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid

C23H24FN5O5 — CID 22255580

IUPAC2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
SMILESCC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1
InChIInChI=1S/C23H24FN5O5/c1-23(21(30)31)12-33-20(34-13-23)19-27-17(14-2-4-15(24)5-3-14)18(28-19)16-6-7-25-22(26-16)29-8-10-32-11-9-29/h2-7,20H,8-13H2,1H3,(H,27,28)(H,30,31)
InChIKeyGWGMCBHRTXORBJ-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.65
Rot. Bonds5

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

2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid (PubChem CID 22255580) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
PubChem CID22255580
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
SMILESCC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1
InChIInChI=1S/C23H24FN5O5/c1-23(21(30)31)12-33-20(34-13-23)19-27-17(14-2-4-15(24)5-3-14)18(28-19)16-6-7-25-22(26-16)29-8-10-32-11-9-29/h2-7,20H,8-13H2,1H3,(H,27,28)(H,30,31)
InChIKeyGWGMCBHRTXORBJ-UHFFFAOYSA-N
XLogP2.65
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid (CID 22255580) is 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-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-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid is CC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid?
The InChIKey is GWGMCBHRTXORBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-23(21(30)31)12-33-20(34-13-23)19-27-17(14-2-4-15(24)5-3-14)18(28-19)16-6-7-25-22(26-16)29-8-10-32-11-9-29/h2-7,20H,8-13H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid?
2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 469.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 22255580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).