tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate

C17H25N3O2 — CID 176682447

IUPACtert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(N)(CC1)C(c1cncnc1)C2
InChIInChI=1S/C17H25N3O2/c1-15(2,3)22-14(21)16-4-6-17(18,7-5-16)13(8-16)12-9-19-11-20-10-12/h9-11,13H,4-8,18H2,1-3H3
InChIKeyKUYBIDBNIHIOBU-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate

tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682447) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate
PubChem CID176682447
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(N)(CC1)C(c1cncnc1)C2
InChIInChI=1S/C17H25N3O2/c1-15(2,3)22-14(21)16-4-6-17(18,7-5-16)13(8-16)12-9-19-11-20-10-12/h9-11,13H,4-8,18H2,1-3H3
InChIKeyKUYBIDBNIHIOBU-UHFFFAOYSA-N
XLogP2.56
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate (CID 176682447) is tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate is CC(C)(C)OC(=O)C12CCC(N)(CC1)C(c1cncnc1)C2.
What is the InChIKey of tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is KUYBIDBNIHIOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-15(2,3)22-14(21)16-4-6-17(18,7-5-16)13(8-16)12-9-19-11-20-10-12/h9-11,13H,4-8,18H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate?
tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).