8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

C12H16BrN3OS — CID 166602954

IUPAC8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCSc1ncc(Br)c(N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C12H16BrN3OS/c1-18-12-14-6-10(13)11(15-12)16-7-2-3-8(16)5-9(17)4-7/h6-9,17H,2-5H2,1H3
InChIKeyNWNSSXSIAAQQAL-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.45
Rot. Bonds2

About 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 166602954) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID166602954
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCSc1ncc(Br)c(N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C12H16BrN3OS/c1-18-12-14-6-10(13)11(15-12)16-7-2-3-8(16)5-9(17)4-7/h6-9,17H,2-5H2,1H3
InChIKeyNWNSSXSIAAQQAL-UHFFFAOYSA-N
XLogP2.45
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 166602954) is 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is CSc1ncc(Br)c(N2C3CCC2CC(O)C3)n1.
What is the InChIKey of 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is NWNSSXSIAAQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-18-12-14-6-10(13)11(15-12)16-7-2-3-8(16)5-9(17)4-7/h6-9,17H,2-5H2,1H3.
What are the key properties of 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 330.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 166602954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).