tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C19H23F3N4O2 — CID 170784782

IUPACtert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cc3cnc4nc(C(F)(F)F)cn4c3)C2)C1
InChIInChI=1S/C19H23F3N4O2/c1-17(2,3)28-16(27)26-10-18(11-26)5-12(6-18)4-13-7-23-15-24-14(19(20,21)22)9-25(15)8-13/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyGBBBJWRRMUKTEF-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170784782) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170784782
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Nametert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cc3cnc4nc(C(F)(F)F)cn4c3)C2)C1
InChIInChI=1S/C19H23F3N4O2/c1-17(2,3)28-16(27)26-10-18(11-26)5-12(6-18)4-13-7-23-15-24-14(19(20,21)22)9-25(15)8-13/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyGBBBJWRRMUKTEF-UHFFFAOYSA-N
XLogP3.94
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-imidazo[1,2-a]pyrimidin-2-ylpiperidine-1-carboxylate
CID 155565018
6-(2-Azaspiro[3.3]heptan-6-ylmethyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 170784742
Tert-butyl 4-imidazo[1,2-a]pyrimidin-3-ylpiperidine-1-carboxylate
CID 23084107
tert-butyl N-[(6-cyclopropylimidazo[1,2-a]pyrimidin-2-yl)methyl]carbamate
CID 165133781
tert-butyl N-[(6-cyclopropylimidazo[1,2-a]pyrimidin-2-yl)methyl]-N-methylcarbamate
CID 165134039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170784782) is tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cc3cnc4nc(C(F)(F)F)cn4c3)C2)C1.
What is the InChIKey of tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GBBBJWRRMUKTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-17(2,3)28-16(27)26-10-18(11-26)5-12(6-18)4-13-7-23-15-24-14(19(20,21)22)9-25(15)8-13/h7-9,12H,4-6,10-11H2,1-3H3.
What are the key properties of tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-6-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170784782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).