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

C9H12BrN3O2 — CID 136811794

IUPAC5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC[C@H](O)C2)c1Br
InChIInChI=1S/C9H12BrN3O2/c10-7-8(11-5-12-9(7)15)13-3-1-2-6(14)4-13/h5-6,14H,1-4H2,(H,11,12,15)/t6-/m0/s1
InChIKeyPDHCDADEQDJOJL-LURJTMIESA-N
MW274.12 g/mol
LogP0.49
Rot. Bonds1

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

5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136811794) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136811794
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC[C@H](O)C2)c1Br
InChIInChI=1S/C9H12BrN3O2/c10-7-8(11-5-12-9(7)15)13-3-1-2-6(14)4-13/h5-6,14H,1-4H2,(H,11,12,15)/t6-/m0/s1
InChIKeyPDHCDADEQDJOJL-LURJTMIESA-N
XLogP0.49
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one
CID 171359109
4-Hydroxy-6-(3-hydroxypiperidin-1-yl)pyrimidine
CID 136276594
5-bromo-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749161
5-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749176
5-bromo-4-(3-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749179
5-bromo-4-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772450
5-amino-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
CID 136811790
4-[(3S)-3-hydroxypiperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136811793
4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
CID 136811796
4-[(3S)-3-hydroxypiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136811797
5-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
CID 136811798
5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136900938

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one (CID 136811794) is 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC[C@H](O)C2)c1Br.
What is the InChIKey of 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is PDHCDADEQDJOJL-LURJTMIESA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-7-8(11-5-12-9(7)15)13-3-1-2-6(14)4-13/h5-6,14H,1-4H2,(H,11,12,15)/t6-/m0/s1.
What are the key properties of 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 274.12 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136811794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).