1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone

C12H15F2N3O — CID 90100698

IUPAC1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C)nc1C1CCNCC1(F)F
InChIInChI=1S/C12H15F2N3O/c1-7(18)9-5-16-8(2)17-11(9)10-3-4-15-6-12(10,13)14/h5,10,15H,3-4,6H2,1-2H3
InChIKeyYXYXEAQWIZTFLN-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.70
Rot. Bonds2

About 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone

1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone (PubChem CID 90100698) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone
PubChem CID90100698
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C)nc1C1CCNCC1(F)F
InChIInChI=1S/C12H15F2N3O/c1-7(18)9-5-16-8(2)17-11(9)10-3-4-15-6-12(10,13)14/h5,10,15H,3-4,6H2,1-2H3
InChIKeyYXYXEAQWIZTFLN-UHFFFAOYSA-N
XLogP1.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone (CID 90100698) is 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(C)nc1C1CCNCC1(F)F.
What is the InChIKey of 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone?
The InChIKey is YXYXEAQWIZTFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O/c1-7(18)9-5-16-8(2)17-11(9)10-3-4-15-6-12(10,13)14/h5,10,15H,3-4,6H2,1-2H3.
What are the key properties of 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone?
1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone has a molecular weight of 255.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluoropiperidin-4-yl)-2-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 90100698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).