4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one

C25H30FN5O2 — CID 69104023

IUPAC4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one
SMILESCC(C)(C)NCCOc1nccc(-c2[nH]c(C3CCC(=O)CC3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H30FN5O2/c1-25(2,3)28-14-15-33-24-27-13-12-20(29-24)22-21(16-4-8-18(26)9-5-16)30-23(31-22)17-6-10-19(32)11-7-17/h4-5,8-9,12-13,17,28H,6-7,10-11,14-15H2,1-3H3,(H,30,31)
InChIKeyVBMIQTKIVNMUMG-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.67
Rot. Bonds7

About 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one

4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one (PubChem CID 69104023) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one
PubChem CID69104023
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one
SMILESCC(C)(C)NCCOc1nccc(-c2[nH]c(C3CCC(=O)CC3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H30FN5O2/c1-25(2,3)28-14-15-33-24-27-13-12-20(29-24)22-21(16-4-8-18(26)9-5-16)30-23(31-22)17-6-10-19(32)11-7-17/h4-5,8-9,12-13,17,28H,6-7,10-11,14-15H2,1-3H3,(H,30,31)
InChIKeyVBMIQTKIVNMUMG-UHFFFAOYSA-N
XLogP4.67
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one
CID 67594640
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-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide
CID 54298738
2-(4-chloro-2,6-dimethylphenoxy)-4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1H-imidazol-5-yl]pyrimidine
CID 70280043
2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine
CID 22254934
2-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
CID 22255545
N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54100849
4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]cyclohexan-1-ol
CID 69102308
2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
CID 54422466
4-[4-(4-fluorophenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
CID 69103133
2-[5-(2-cyclohexyloxypyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-N-(2-hydroxyethyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 54422258
[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 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one?
The IUPAC name of 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one (CID 69104023) is 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one?
The canonical SMILES for 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one is CC(C)(C)NCCOc1nccc(-c2[nH]c(C3CCC(=O)CC3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one?
The InChIKey is VBMIQTKIVNMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-25(2,3)28-14-15-33-24-27-13-12-20(29-24)22-21(16-4-8-18(26)9-5-16)30-23(31-22)17-6-10-19(32)11-7-17/h4-5,8-9,12-13,17,28H,6-7,10-11,14-15H2,1-3H3,(H,30,31).
What are the key properties of 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one?
4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one has a molecular weight of 451.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one is sourced from PubChem (CID 69104023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).