3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

C12H15F2N3O2 — CID 121184604

IUPAC3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H15F2N3O2/c1-9-6-10(18)17(8-15-9)7-11(19)16-4-2-12(13,14)3-5-16/h6,8H,2-5,7H2,1H3
InChIKeyOFBBVPYNBIAYAA-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.81
Rot. Bonds2

About 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (PubChem CID 121184604) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
PubChem CID121184604
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H15F2N3O2/c1-9-6-10(18)17(8-15-9)7-11(19)16-4-2-12(13,14)3-5-16/h6,8H,2-5,7H2,1H3
InChIKeyOFBBVPYNBIAYAA-UHFFFAOYSA-N
XLogP0.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (CID 121184604) is 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The InChIKey is OFBBVPYNBIAYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-9-6-10(18)17(8-15-9)7-11(19)16-4-2-12(13,14)3-5-16/h6,8H,2-5,7H2,1H3.
What are the key properties of 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one has a molecular weight of 271.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 121184604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).