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

C18H21F2N3O — CID 135771931

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N2CCCCC2)[nH]c1=O
InChIInChI=1S/C18H21F2N3O/c1-11(15-13(19)7-6-8-14(15)20)16-12(2)17(24)22-18(21-16)23-9-4-3-5-10-23/h6-8,11H,3-5,9-10H2,1-2H3,(H,21,22,24)
InChIKeySZJUURXLLYTLKS-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.50
Rot. Bonds3

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

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 135771931) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID135771931
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N2CCCCC2)[nH]c1=O
InChIInChI=1S/C18H21F2N3O/c1-11(15-13(19)7-6-8-14(15)20)16-12(2)17(24)22-18(21-16)23-9-4-3-5-10-23/h6-8,11H,3-5,9-10H2,1-2H3,(H,21,22,24)
InChIKeySZJUURXLLYTLKS-UHFFFAOYSA-N
XLogP3.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.50
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-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one (CID 135771931) is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2F)nc(N2CCCCC2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is SZJUURXLLYTLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-11(15-13(19)7-6-8-14(15)20)16-12(2)17(24)22-18(21-16)23-9-4-3-5-10-23/h6-8,11H,3-5,9-10H2,1-2H3,(H,21,22,24).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 333.38 g/mol, XLogP of 3.50, 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-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135771931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).