2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide

C22H24FN5O5 — CID 70023710

IUPAC2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
SMILESNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(OCCCO)n3)[nH]2)OC1
InChIInChI=1S/C22H24FN5O5/c23-15-4-2-13(3-5-15)19-20(16-6-7-25-22(26-16)31-9-1-8-29)28-17(27-19)10-18-32-11-14(12-33-18)21(24)30/h2-7,14,18,29H,1,8-12H2,(H2,24,30)(H,27,28)
InChIKeyWUWWANAVFFJMBX-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.45
Rot. Bonds9

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

2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide (PubChem CID 70023710) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
PubChem CID70023710
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
SMILESNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(OCCCO)n3)[nH]2)OC1
InChIInChI=1S/C22H24FN5O5/c23-15-4-2-13(3-5-15)19-20(16-6-7-25-22(26-16)31-9-1-8-29)28-17(27-19)10-18-32-11-14(12-33-18)21(24)30/h2-7,14,18,29H,1,8-12H2,(H2,24,30)(H,27,28)
InChIKeyWUWWANAVFFJMBX-UHFFFAOYSA-N
XLogP1.45
TPSA145.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 54472044
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
CID 91329485
N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
CID 90824795
2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide
CID 54195147
carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
CID 57038732
2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide
CID 54147221
N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
CID 54549812
2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
CID 54219466
2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide
CID 54298738
2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine
CID 22254934
N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54167524
[2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 22255361

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide (CID 70023710) is 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide is NC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(OCCCO)n3)[nH]2)OC1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?
The InChIKey is WUWWANAVFFJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5/c23-15-4-2-13(3-5-15)19-20(16-6-7-25-22(26-16)31-9-1-8-29)28-17(27-19)10-18-32-11-14(12-33-18)21(24)30/h2-7,14,18,29H,1,8-12H2,(H2,24,30)(H,27,28).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?
2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 70023710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).