tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H25N5O4 — CID 171948782

IUPACtert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(-n3ccnc3)nc1)C2
InChIInChI=1S/C20H25N5O4/c1-20(2,3)29-19(27)25-15-6-13(7-16(25)11-28-10-15)17(26)14-8-22-18(23-9-14)24-5-4-21-12-24/h4-5,8-9,12-13,15-16H,6-7,10-11H2,1-3H3
InChIKeyCIJVZHJPLIRUQO-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948782) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948782
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nametert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(-n3ccnc3)nc1)C2
InChIInChI=1S/C20H25N5O4/c1-20(2,3)29-19(27)25-15-6-13(7-16(25)11-28-10-15)17(26)14-8-22-18(23-9-14)24-5-4-21-12-24/h4-5,8-9,12-13,15-16H,6-7,10-11H2,1-3H3
InChIKeyCIJVZHJPLIRUQO-UHFFFAOYSA-N
XLogP2.26
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

Tert-butyl 7-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940394
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-pyrimidin-5-ylmethanone
CID 171937619
Tert-butyl 7-(pyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937622
Tert-butyl 7-(2-cyanopyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943393
(2-Methoxypyrimidin-5-yl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171943912
Tert-butyl 7-(2-methoxypyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943915
Imidazo[1,2-a]pyrimidin-3-yl-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171945530
Tert-butyl 7-(imidazo[1,2-a]pyrimidine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945533
Tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945608
Tert-butyl 7-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945633
[2-(Dimethylamino)pyrimidin-5-yl]-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171946078
Tert-butyl 7-[2-(dimethylamino)pyrimidine-5-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948782) is tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1cnc(-n3ccnc3)nc1)C2.
What is the InChIKey of tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CIJVZHJPLIRUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-20(2,3)29-19(27)25-15-6-13(7-16(25)11-28-10-15)17(26)14-8-22-18(23-9-14)24-5-4-21-12-24/h4-5,8-9,12-13,15-16H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-imidazol-1-ylpyrimidine-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).