tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C18H25N5O2 — CID 126821101

IUPACtert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCc1nc(C#N)cc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C18H25N5O2/c1-5-15-20-12(9-19)8-16(21-15)23-13-6-7-14(23)11-22(10-13)17(24)25-18(2,3)4/h8,13-14H,5-7,10-11H2,1-4H3
InChIKeyHEJKCJRQNJXTCF-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 126821101) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID126821101
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nametert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCc1nc(C#N)cc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C18H25N5O2/c1-5-15-20-12(9-19)8-16(21-15)23-13-6-7-14(23)11-22(10-13)17(24)25-18(2,3)4/h8,13-14H,5-7,10-11H2,1-4H3
InChIKeyHEJKCJRQNJXTCF-UHFFFAOYSA-N
XLogP2.50
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 126821101) is tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCc1nc(C#N)cc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is HEJKCJRQNJXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-5-15-20-12(9-19)8-16(21-15)23-13-6-7-14(23)11-22(10-13)17(24)25-18(2,3)4/h8,13-14H,5-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(6-cyano-2-ethylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 126821101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).