ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate

C22H25FN6O2 — CID 15407402

IUPACethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC)n2)CC1
InChIInChI=1S/C22H25FN6O2/c1-3-31-22(30)28-12-9-17(10-13-28)29-14-26-19(15-4-6-16(23)7-5-15)20(29)18-8-11-25-21(24-2)27-18/h4-8,11,14,17H,3,9-10,12-13H2,1-2H3,(H,24,25,27)
InChIKeyVQCVOADUBIDOKO-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 15407402) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
PubChem CID15407402
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Nameethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC)n2)CC1
InChIInChI=1S/C22H25FN6O2/c1-3-31-22(30)28-12-9-17(10-13-28)29-14-26-19(15-4-6-16(23)7-5-15)20(29)18-8-11-25-21(24-2)27-18/h4-8,11,14,17H,3,9-10,12-13H2,1-2H3,(H,24,25,27)
InChIKeyVQCVOADUBIDOKO-UHFFFAOYSA-N
XLogP3.98
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 15407402) is ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC)n2)CC1.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is VQCVOADUBIDOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-3-31-22(30)28-12-9-17(10-13-28)29-14-26-19(15-4-6-16(23)7-5-15)20(29)18-8-11-25-21(24-2)27-18/h4-8,11,14,17H,3,9-10,12-13H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15407402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).