3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

C13H17F2N3O2 — CID 121184585

IUPAC3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(F)(F)CC2)c(=O)c1C
InChIInChI=1S/C13H17F2N3O2/c1-9-10(2)16-8-18(12(9)20)7-11(19)17-5-3-13(14,15)4-6-17/h8H,3-7H2,1-2H3
InChIKeyDSNGPYYCNWMMHY-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.12
Rot. Bonds2

About 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 121184585) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
PubChem CID121184585
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(F)(F)CC2)c(=O)c1C
InChIInChI=1S/C13H17F2N3O2/c1-9-10(2)16-8-18(12(9)20)7-11(19)17-5-3-13(14,15)4-6-17/h8H,3-7H2,1-2H3
InChIKeyDSNGPYYCNWMMHY-UHFFFAOYSA-N
XLogP1.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.12
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]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (CID 121184585) is 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC(=O)N2CCC(F)(F)CC2)c(=O)c1C.
What is the InChIKey of 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is DSNGPYYCNWMMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-9-10(2)16-8-18(12(9)20)7-11(19)17-5-3-13(14,15)4-6-17/h8H,3-7H2,1-2H3.
What are the key properties of 3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 285.29 g/mol, XLogP of 1.12, 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]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 121184585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).