2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one

C13H19N3O2 — CID 136989596

IUPAC2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
SMILESCCc1nc(N2C3CCC2CC(O)C3)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O2/c1-2-11-14-12(7-13(18)15-11)16-8-3-4-9(16)6-10(17)5-8/h7-10,17H,2-6H2,1H3,(H,14,15,18)
InChIKeyASNXGAZRVHPNNX-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.82
Rot. Bonds2

About 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one

2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one (PubChem CID 136989596) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
PubChem CID136989596
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
SMILESCCc1nc(N2C3CCC2CC(O)C3)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O2/c1-2-11-14-12(7-13(18)15-11)16-8-3-4-9(16)6-10(17)5-8/h7-10,17H,2-6H2,1H3,(H,14,15,18)
InChIKeyASNXGAZRVHPNNX-UHFFFAOYSA-N
XLogP0.82
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one (CID 136989596) is 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one is CCc1nc(N2C3CCC2CC(O)C3)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The InChIKey is ASNXGAZRVHPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-11-14-12(7-13(18)15-11)16-8-3-4-9(16)6-10(17)5-8/h7-10,17H,2-6H2,1H3,(H,14,15,18).
What are the key properties of 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one has a molecular weight of 249.31 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136989596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).