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

C12H17N3O2 — CID 137015665

IUPAC4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2C3CCC2CC(O)C3)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O2/c1-7-13-11(6-12(17)14-7)15-8-2-3-9(15)5-10(16)4-8/h6,8-10,16H,2-5H2,1H3,(H,13,14,17)
InChIKeyKQZVDKHUXKAZOE-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.57
Rot. Bonds1

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

4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 137015665) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one
PubChem CID137015665
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2C3CCC2CC(O)C3)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O2/c1-7-13-11(6-12(17)14-7)15-8-2-3-9(15)5-10(16)4-8/h6,8-10,16H,2-5H2,1H3,(H,13,14,17)
InChIKeyKQZVDKHUXKAZOE-UHFFFAOYSA-N
XLogP0.57
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one (CID 137015665) is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one is Cc1nc(N2C3CCC2CC(O)C3)cc(=O)[nH]1.
What is the InChIKey of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is KQZVDKHUXKAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7-13-11(6-12(17)14-7)15-8-2-3-9(15)5-10(16)4-8/h6,8-10,16H,2-5H2,1H3,(H,13,14,17).
What are the key properties of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one?
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 235.29 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137015665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).