tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate

C21H23FN6O2 — CID 57461719

IUPACtert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)C1
InChIInChI=1S/C21H23FN6O2/c1-21(2,3)30-20(29)27-10-15(11-27)28-12-25-17(13-4-6-14(22)7-5-13)18(28)16-8-9-24-19(23)26-16/h4-9,12,15H,10-11H2,1-3H3,(H2,23,24,26)
InChIKeyRSVKJKGWCXEMRK-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate (PubChem CID 57461719) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate
PubChem CID57461719
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Nametert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)C1
InChIInChI=1S/C21H23FN6O2/c1-21(2,3)30-20(29)27-10-15(11-27)28-12-25-17(13-4-6-14(22)7-5-13)18(28)16-8-9-24-19(23)26-16/h4-9,12,15H,10-11H2,1-3H3,(H2,23,24,26)
InChIKeyRSVKJKGWCXEMRK-UHFFFAOYSA-N
XLogP3.52
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate (CID 57461719) is tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)C1.
What is the InChIKey of tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate?
The InChIKey is RSVKJKGWCXEMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-21(2,3)30-20(29)27-10-15(11-27)28-12-25-17(13-4-6-14(22)7-5-13)18(28)16-8-9-24-19(23)26-16/h4-9,12,15H,10-11H2,1-3H3,(H2,23,24,26).
What are the key properties of tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 57461719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).