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

C11H14ClN3O2 — CID 136979690

IUPAC5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2C3CCC2CC(O)C3)c1Cl
InChIInChI=1S/C11H14ClN3O2/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)
InChIKeyPHJFJHIFSDVMRQ-UHFFFAOYSA-N
MW255.70 g/mol
LogP0.92
Rot. Bonds1

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

5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one (PubChem CID 136979690) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
PubChem CID136979690
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2C3CCC2CC(O)C3)c1Cl
InChIInChI=1S/C11H14ClN3O2/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)
InChIKeyPHJFJHIFSDVMRQ-UHFFFAOYSA-N
XLogP0.92
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136933997
5-chloro-4-[2-(2-hydroxypropyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136933998
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
CID 136957889
5-chloro-4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one
CID 136976777
5-chloro-4-[2-(hydroxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136979542
5-chloro-4-[2-(2-hydroxyethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136979563
5-chloro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979657
5-amino-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
CID 136989595
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one
CID 137015664
5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
CID 137015666

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one (CID 136979690) is 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2C3CCC2CC(O)C3)c1Cl.
What is the InChIKey of 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The InChIKey is PHJFJHIFSDVMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/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 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one has a molecular weight of 255.70 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136979690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).