4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one

C11H14IN3O2 — CID 137015664

IUPAC4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2C3CCC2CC(O)C3)c1I
InChIInChI=1S/C11H14IN3O2/c12-9-10(13-5-14-11(9)17)15-6-1-2-7(15)4-8(16)3-6/h5-8,16H,1-4H2,(H,13,14,17)
InChIKeyKQFXMHANHRBQTF-UHFFFAOYSA-N
MW347.16 g/mol
LogP0.87
Rot. Bonds1

About 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one

4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 137015664) has the molecular formula C11H14IN3O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID137015664
Molecular FormulaC11H14IN3O2
Molecular Weight347.16 g/mol
Exact Mass347.01
IUPAC Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2C3CCC2CC(O)C3)c1I
InChIInChI=1S/C11H14IN3O2/c12-9-10(13-5-14-11(9)17)15-6-1-2-7(15)4-8(16)3-6/h5-8,16H,1-4H2,(H,13,14,17)
InChIKeyKQFXMHANHRBQTF-UHFFFAOYSA-N
XLogP0.87
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one (CID 137015664) is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2C3CCC2CC(O)C3)c1I.
What is the InChIKey of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KQFXMHANHRBQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O2/c12-9-10(13-5-14-11(9)17)15-6-1-2-7(15)4-8(16)3-6/h5-8,16H,1-4H2,(H,13,14,17).
What are the key properties of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 347.16 g/mol, XLogP of 0.87, 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)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137015664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).