5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one

C9H12BrN3O2 — CID 104939641

IUPAC5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O[C@H]2CCCNC2)c1Br
InChIInChI=1S/C9H12BrN3O2/c10-7-8(14)12-5-13-9(7)15-6-2-1-3-11-4-6/h5-6,11H,1-4H2,(H,12,13,14)/t6-/m0/s1
InChIKeyABSLCWKXFDLVNH-LURJTMIESA-N
MW274.12 g/mol
LogP0.66
Rot. Bonds2

About 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one

5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one (PubChem CID 104939641) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
PubChem CID104939641
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O[C@H]2CCCNC2)c1Br
InChIInChI=1S/C9H12BrN3O2/c10-7-8(14)12-5-13-9(7)15-6-2-1-3-11-4-6/h5-6,11H,1-4H2,(H,12,13,14)/t6-/m0/s1
InChIKeyABSLCWKXFDLVNH-LURJTMIESA-N
XLogP0.66
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(4-methylpiperidin-3-yl)oxy-1H-pyrimidin-6-one
CID 102954732
5-chloro-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
CID 104939636
4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
CID 104939637
5-methoxy-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
CID 104939640
5-amino-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
CID 104939642
5-iodo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one
CID 104939644
5-bromo-4-[(6-methylmorpholin-2-yl)methoxy]-1H-pyrimidin-6-one
CID 113718889
5-bromo-4-piperidin-4-yloxy-1H-pyrimidin-6-one
CID 114586283
5-bromo-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586312
5-bromo-4-pyrrolidin-3-yloxy-1H-pyrimidin-6-one
CID 114586321
5-bromo-4-(piperidin-4-ylmethoxy)-1H-pyrimidin-6-one
CID 114586349
5-chloro-4-piperidin-3-yloxy-1H-pyrimidin-6-one
CID 114586398

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one (CID 104939641) is 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one is O=c1[nH]cnc(O[C@H]2CCCNC2)c1Br.
What is the InChIKey of 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one?
The InChIKey is ABSLCWKXFDLVNH-LURJTMIESA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-7-8(14)12-5-13-9(7)15-6-2-1-3-11-4-6/h5-6,11H,1-4H2,(H,12,13,14)/t6-/m0/s1.
What are the key properties of 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one?
5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one has a molecular weight of 274.12 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3S)-piperidin-3-yl]oxy-1H-pyrimidin-6-one is sourced from PubChem (CID 104939641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).