tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H25N5O3 — CID 171948761

IUPACtert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1cnc(-n3ccnc3)nc1)C2
InChIInChI=1S/C20H25N5O3/c1-20(2,3)28-19(27)25-15-4-5-16(25)9-13(8-15)17(26)14-10-22-18(23-11-14)24-7-6-21-12-24/h6-7,10-13,15-16H,4-5,8-9H2,1-3H3
InChIKeyVFAXLIQRTRCYCT-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171948761) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171948761
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nametert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1cnc(-n3ccnc3)nc1)C2
InChIInChI=1S/C20H25N5O3/c1-20(2,3)28-19(27)25-15-4-5-16(25)9-13(8-15)17(26)14-10-22-18(23-11-14)24-7-6-21-12-24/h6-7,10-13,15-16H,4-5,8-9H2,1-3H3
InChIKeyVFAXLIQRTRCYCT-UHFFFAOYSA-N
XLogP3.02
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171948761) is tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1cnc(-n3ccnc3)nc1)C2.
What is the InChIKey of tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VFAXLIQRTRCYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(2,3)28-19(27)25-15-4-5-16(25)9-13(8-15)17(26)14-10-22-18(23-11-14)24-7-6-21-12-24/h6-7,10-13,15-16H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171948761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).