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

C17H19F2N3O — CID 135846096

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N2CCCC2)[nH]c1=O
InChIInChI=1S/C17H19F2N3O/c1-10(14-12(18)6-5-7-13(14)19)15-11(2)16(23)21-17(20-15)22-8-3-4-9-22/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,21,23)
InChIKeyPMMABTZZZVDRLJ-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.11
Rot. Bonds3

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

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one (PubChem CID 135846096) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
PubChem CID135846096
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N2CCCC2)[nH]c1=O
InChIInChI=1S/C17H19F2N3O/c1-10(14-12(18)6-5-7-13(14)19)15-11(2)16(23)21-17(20-15)22-8-3-4-9-22/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,21,23)
InChIKeyPMMABTZZZVDRLJ-UHFFFAOYSA-N
XLogP3.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.11
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-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one (CID 135846096) is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2F)nc(N2CCCC2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is PMMABTZZZVDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-10(14-12(18)6-5-7-13(14)19)15-11(2)16(23)21-17(20-15)22-8-3-4-9-22/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,21,23).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 319.36 g/mol, XLogP of 3.11, 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-pyrrolidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135846096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).