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

C25H30FN5O2 — CID 67594640

IUPAC4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one
SMILESCC(C)(C)NCCOc1nccc(-c2nc(-c3ccc(F)cc3)cn2C2CCC(=O)CC2)n1
InChIInChI=1S/C25H30FN5O2/c1-25(2,3)28-14-15-33-24-27-13-12-21(30-24)23-29-22(17-4-6-18(26)7-5-17)16-31(23)19-8-10-20(32)11-9-19/h4-7,12-13,16,19,28H,8-11,14-15H2,1-3H3
InChIKeyJJEBZDZZIPLBON-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.60
Rot. Bonds7

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

4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one (PubChem CID 67594640) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one
PubChem CID67594640
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one
SMILESCC(C)(C)NCCOc1nccc(-c2nc(-c3ccc(F)cc3)cn2C2CCC(=O)CC2)n1
InChIInChI=1S/C25H30FN5O2/c1-25(2,3)28-14-15-33-24-27-13-12-21(30-24)23-29-22(17-4-6-18(26)7-5-17)16-31(23)19-8-10-20(32)11-9-19/h4-7,12-13,16,19,28H,8-11,14-15H2,1-3H3
InChIKeyJJEBZDZZIPLBON-UHFFFAOYSA-N
XLogP4.60
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one
CID 69104023
2-[4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexyl]oxy-N,N-dimethylethanamine;hydrochloride
CID 21190782
tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
CID 161165259
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
tert-butyl-[[(5S)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methoxy]-dimethylsilane
CID 134939980
N'-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 142630915
[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
CID 59654210
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-[[2-(4-fluorophenyl)-3-(2-propoxypyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methoxy]quinoline
CID 59641307
4-[4-(4-fluorophenyl)-5-[2-(hydroxymethyl)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol
CID 58473081
3-[2-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]propanamide
CID 53239984
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one?
The IUPAC name of 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one (CID 67594640) is 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one?
The canonical SMILES for 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one is CC(C)(C)NCCOc1nccc(-c2nc(-c3ccc(F)cc3)cn2C2CCC(=O)CC2)n1.
What is the InChIKey of 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one?
The InChIKey is JJEBZDZZIPLBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-25(2,3)28-14-15-33-24-27-13-12-21(30-24)23-29-22(17-4-6-18(26)7-5-17)16-31(23)19-8-10-20(32)11-9-19/h4-7,12-13,16,19,28H,8-11,14-15H2,1-3H3.
What are the key properties of 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one?
4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one has a molecular weight of 451.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-one is sourced from PubChem (CID 67594640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).