3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane

C15H22BrN3O — CID 106998896

IUPAC3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
SMILESCOc1nc(N2CCC3(CCCCC3)CC2)ncc1Br
InChIInChI=1S/C15H22BrN3O/c1-20-13-12(16)11-17-14(18-13)19-9-7-15(8-10-19)5-3-2-4-6-15/h11H,2-10H2,1H3
InChIKeyACQUTSUGFVHQGW-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.80
Rot. Bonds2

About 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane

3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane (PubChem CID 106998896) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
PubChem CID106998896
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
SMILESCOc1nc(N2CCC3(CCCCC3)CC2)ncc1Br
InChIInChI=1S/C15H22BrN3O/c1-20-13-12(16)11-17-14(18-13)19-9-7-15(8-10-19)5-3-2-4-6-15/h11H,2-10H2,1H3
InChIKeyACQUTSUGFVHQGW-UHFFFAOYSA-N
XLogP3.80
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane?
The IUPAC name of 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane (CID 106998896) is 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane is COc1nc(N2CCC3(CCCCC3)CC2)ncc1Br.
What is the InChIKey of 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane?
The InChIKey is ACQUTSUGFVHQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-20-13-12(16)11-17-14(18-13)19-9-7-15(8-10-19)5-3-2-4-6-15/h11H,2-10H2,1H3.
What are the key properties of 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane?
3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane has a molecular weight of 340.27 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 106998896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).