8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane

C18H21N3 — CID 159671236

IUPAC8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane
SMILESc1ccc(Cc2cnc(N3C4CCCC3CC4)nc2)cc1
InChIInChI=1S/C18H21N3/c1-2-5-14(6-3-1)11-15-12-19-18(20-13-15)21-16-7-4-8-17(21)10-9-16/h1-3,5-6,12-13,16-17H,4,7-11H2
InChIKeyNRLXDAXYKFLMHN-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.59
Rot. Bonds3

About 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane

8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 159671236) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane
PubChem CID159671236
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane
SMILESc1ccc(Cc2cnc(N3C4CCCC3CC4)nc2)cc1
InChIInChI=1S/C18H21N3/c1-2-5-14(6-3-1)11-15-12-19-18(20-13-15)21-16-7-4-8-17(21)10-9-16/h1-3,5-6,12-13,16-17H,4,7-11H2
InChIKeyNRLXDAXYKFLMHN-UHFFFAOYSA-N
XLogP3.59
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane (CID 159671236) is 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane is c1ccc(Cc2cnc(N3C4CCCC3CC4)nc2)cc1.
What is the InChIKey of 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is NRLXDAXYKFLMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-5-14(6-3-1)11-15-12-19-18(20-13-15)21-16-7-4-8-17(21)10-9-16/h1-3,5-6,12-13,16-17H,4,7-11H2.
What are the key properties of 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane?
8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 279.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-benzylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159671236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).