8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

C12H16ClN3O — CID 55235100

IUPAC8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1c(Cl)ncnc1N1C2CCC1CC(O)C2
InChIInChI=1S/C12H16ClN3O/c1-7-11(13)14-6-15-12(7)16-8-2-3-9(16)5-10(17)4-8/h6,8-10,17H,2-5H2,1H3
InChIKeyHJHIYUGOHIFNBM-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.93
Rot. Bonds1

About 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 55235100) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID55235100
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1c(Cl)ncnc1N1C2CCC1CC(O)C2
InChIInChI=1S/C12H16ClN3O/c1-7-11(13)14-6-15-12(7)16-8-2-3-9(16)5-10(17)4-8/h6,8-10,17H,2-5H2,1H3
InChIKeyHJHIYUGOHIFNBM-UHFFFAOYSA-N
XLogP1.93
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 55235100) is 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is Cc1c(Cl)ncnc1N1C2CCC1CC(O)C2.
What is the InChIKey of 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is HJHIYUGOHIFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-7-11(13)14-6-15-12(7)16-8-2-3-9(16)5-10(17)4-8/h6,8-10,17H,2-5H2,1H3.
What are the key properties of 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 253.73 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 55235100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).