8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

C12H17FN4O — CID 80846696

IUPAC8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCNc1ncc(F)c(N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C12H17FN4O/c1-14-12-15-6-10(13)11(16-12)17-7-2-3-8(17)5-9(18)4-7/h6-9,18H,2-5H2,1H3,(H,14,15,16)
InChIKeyUCZLJOLPVVMKLY-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.15
Rot. Bonds2

About 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 80846696) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID80846696
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCNc1ncc(F)c(N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C12H17FN4O/c1-14-12-15-6-10(13)11(16-12)17-7-2-3-8(17)5-9(18)4-7/h6-9,18H,2-5H2,1H3,(H,14,15,16)
InChIKeyUCZLJOLPVVMKLY-UHFFFAOYSA-N
XLogP1.15
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 80846696) is 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is CNc1ncc(F)c(N2C3CCC2CC(O)C3)n1.
What is the InChIKey of 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is UCZLJOLPVVMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O/c1-14-12-15-6-10(13)11(16-12)17-7-2-3-8(17)5-9(18)4-7/h6-9,18H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 252.29 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 80846696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).