1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one

C14H21N3O — CID 110256003

IUPAC1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCCC1c1nccc(C)n1
InChIInChI=1S/C14H21N3O/c1-3-6-13(18)17-10-5-4-7-12(17)14-15-9-8-11(2)16-14/h8-9,12H,3-7,10H2,1-2H3
InChIKeyGYICCCVICZBXNL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.64
Rot. Bonds3

About 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one

1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 110256003) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one
PubChem CID110256003
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCCC1c1nccc(C)n1
InChIInChI=1S/C14H21N3O/c1-3-6-13(18)17-10-5-4-7-12(17)14-15-9-8-11(2)16-14/h8-9,12H,3-7,10H2,1-2H3
InChIKeyGYICCCVICZBXNL-UHFFFAOYSA-N
XLogP2.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one (CID 110256003) is 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCCC1c1nccc(C)n1.
What is the InChIKey of 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is GYICCCVICZBXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-6-13(18)17-10-5-4-7-12(17)14-15-9-8-11(2)16-14/h8-9,12H,3-7,10H2,1-2H3.
What are the key properties of 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one?
1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110256003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).