1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

C16H18N4O — CID 16671928

IUPAC1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2ncncc2-c2ccncc2)C1
InChIInChI=1S/C16H18N4O/c1-12(21)20-8-2-3-14(10-20)16-15(9-18-11-19-16)13-4-6-17-7-5-13/h4-7,9,11,14H,2-3,8,10H2,1H3
InChIKeyVTSPPZRAALVIRP-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.26
Rot. Bonds2

About 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 16671928) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID16671928
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2ncncc2-c2ccncc2)C1
InChIInChI=1S/C16H18N4O/c1-12(21)20-8-2-3-14(10-20)16-15(9-18-11-19-16)13-4-6-17-7-5-13/h4-7,9,11,14H,2-3,8,10H2,1H3
InChIKeyVTSPPZRAALVIRP-UHFFFAOYSA-N
XLogP2.26
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 16671928) is 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2ncncc2-c2ccncc2)C1.
What is the InChIKey of 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is VTSPPZRAALVIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12(21)20-8-2-3-14(10-20)16-15(9-18-11-19-16)13-4-6-17-7-5-13/h4-7,9,11,14H,2-3,8,10H2,1H3.
What are the key properties of 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 282.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 16671928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).