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

C12H17N3O3 — CID 136979692

IUPAC4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2C3CCC2CC(O)C3)nc[nH]c1=O
InChIInChI=1S/C12H17N3O3/c1-18-10-11(13-6-14-12(10)17)15-7-2-3-8(15)5-9(16)4-7/h6-9,16H,2-5H2,1H3,(H,13,14,17)
InChIKeyYZHLFHJYLMXWEU-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.27
Rot. Bonds2

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

4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136979692) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136979692
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2C3CCC2CC(O)C3)nc[nH]c1=O
InChIInChI=1S/C12H17N3O3/c1-18-10-11(13-6-14-12(10)17)15-7-2-3-8(15)5-9(16)4-7/h6-9,16H,2-5H2,1H3,(H,13,14,17)
InChIKeyYZHLFHJYLMXWEU-UHFFFAOYSA-N
XLogP0.27
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-hydroxycyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136859480
4-[(2-hydroxycycloheptyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136976779
4-[2-(hydroxymethyl)piperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136979546
4-[2-(2-hydroxyethyl)piperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136979565
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136989588
4-[2-(hydroxymethyl)azepan-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136989626
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-iodo-1H-pyrimidin-6-one
CID 137015664

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one (CID 136979692) is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one is COc1c(N2C3CCC2CC(O)C3)nc[nH]c1=O.
What is the InChIKey of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is YZHLFHJYLMXWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-10-11(13-6-14-12(10)17)15-7-2-3-8(15)5-9(16)4-7/h6-9,16H,2-5H2,1H3,(H,13,14,17).
What are the key properties of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one?
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 251.29 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136979692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).