tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C19H23N5O2 — CID 171969541

IUPACtert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnc(-n4ccnc4)nc3)CC1CC2
InChIInChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)24-15-4-5-16(24)9-13(8-15)14-10-21-17(22-11-14)23-7-6-20-12-23/h6-8,10-12,15-16H,4-5,9H2,1-3H3
InChIKeyLXZXWBKQKKLXOQ-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969541) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969541
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnc(-n4ccnc4)nc3)CC1CC2
InChIInChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)24-15-4-5-16(24)9-13(8-15)14-10-21-17(22-11-14)23-7-6-20-12-23/h6-8,10-12,15-16H,4-5,9H2,1-3H3
InChIKeyLXZXWBKQKKLXOQ-UHFFFAOYSA-N
XLogP3.22
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969541) is tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cnc(-n4ccnc4)nc3)CC1CC2.
What is the InChIKey of tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is LXZXWBKQKKLXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)24-15-4-5-16(24)9-13(8-15)14-10-21-17(22-11-14)23-7-6-20-12-23/h6-8,10-12,15-16H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 353.43 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).