4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one

C19H23F2N3O — CID 135846098

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N2CCC(C)CC2)[nH]c1=O
InChIInChI=1S/C19H23F2N3O/c1-11-7-9-24(10-8-11)19-22-17(13(3)18(25)23-19)12(2)16-14(20)5-4-6-15(16)21/h4-6,11-12H,7-10H2,1-3H3,(H,22,23,25)
InChIKeyZYLLDCUWDALJQP-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.74
Rot. Bonds3

About 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135846098) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID135846098
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N2CCC(C)CC2)[nH]c1=O
InChIInChI=1S/C19H23F2N3O/c1-11-7-9-24(10-8-11)19-22-17(13(3)18(25)23-19)12(2)16-14(20)5-4-6-15(16)21/h4-6,11-12H,7-10H2,1-3H3,(H,22,23,25)
InChIKeyZYLLDCUWDALJQP-UHFFFAOYSA-N
XLogP3.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 135846098) is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2F)nc(N2CCC(C)CC2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is ZYLLDCUWDALJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-11-7-9-24(10-8-11)19-22-17(13(3)18(25)23-19)12(2)16-14(20)5-4-6-15(16)21/h4-6,11-12H,7-10H2,1-3H3,(H,22,23,25).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 347.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135846098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).