1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone

C12H17N3O — CID 63845978

IUPAC1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(Cc2ncccn2)CC1
InChIInChI=1S/C12H17N3O/c1-10(16)11-3-7-15(8-4-11)9-12-13-5-2-6-14-12/h2,5-6,11H,3-4,7-9H2,1H3
InChIKeyDIBJTMHLRHYMIG-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.28
Rot. Bonds3

About 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone

1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone (PubChem CID 63845978) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone
PubChem CID63845978
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(Cc2ncccn2)CC1
InChIInChI=1S/C12H17N3O/c1-10(16)11-3-7-15(8-4-11)9-12-13-5-2-6-14-12/h2,5-6,11H,3-4,7-9H2,1H3
InChIKeyDIBJTMHLRHYMIG-UHFFFAOYSA-N
XLogP1.28
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone (CID 63845978) is 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone is CC(=O)C1CCN(Cc2ncccn2)CC1.
What is the InChIKey of 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone?
The InChIKey is DIBJTMHLRHYMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10(16)11-3-7-15(8-4-11)9-12-13-5-2-6-14-12/h2,5-6,11H,3-4,7-9H2,1H3.
What are the key properties of 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone?
1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone has a molecular weight of 219.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 63845978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).