1-pyrimidin-5-ylpiperidin-3-one

C9H11N3O — CID 83816697

IUPAC1-pyrimidin-5-ylpiperidin-3-one
SMILESO=C1CCCN(c2cncnc2)C1
InChIInChI=1S/C9H11N3O/c13-9-2-1-3-12(6-9)8-4-10-7-11-5-8/h4-5,7H,1-3,6H2
InChIKeyMVVHCIQYHQDTMC-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.65
Rot. Bonds1

About 1-pyrimidin-5-ylpiperidin-3-one

1-pyrimidin-5-ylpiperidin-3-one (PubChem CID 83816697) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-pyrimidin-5-ylpiperidin-3-one.

Molecular Properties

Compound Name1-pyrimidin-5-ylpiperidin-3-one
PubChem CID83816697
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1-pyrimidin-5-ylpiperidin-3-one
SMILESO=C1CCCN(c2cncnc2)C1
InChIInChI=1S/C9H11N3O/c13-9-2-1-3-12(6-9)8-4-10-7-11-5-8/h4-5,7H,1-3,6H2
InChIKeyMVVHCIQYHQDTMC-UHFFFAOYSA-N
XLogP0.65
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-5-ylpiperidin-3-one?
The IUPAC name of 1-pyrimidin-5-ylpiperidin-3-one (CID 83816697) is 1-pyrimidin-5-ylpiperidin-3-one.
What is the SMILES notation for 1-pyrimidin-5-ylpiperidin-3-one?
The canonical SMILES for 1-pyrimidin-5-ylpiperidin-3-one is O=C1CCCN(c2cncnc2)C1.
What is the InChIKey of 1-pyrimidin-5-ylpiperidin-3-one?
The InChIKey is MVVHCIQYHQDTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c13-9-2-1-3-12(6-9)8-4-10-7-11-5-8/h4-5,7H,1-3,6H2.
What are the key properties of 1-pyrimidin-5-ylpiperidin-3-one?
1-pyrimidin-5-ylpiperidin-3-one has a molecular weight of 177.21 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-5-ylpiperidin-3-one is sourced from PubChem (CID 83816697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).