(3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one

C14H11F2N3OS — CID 124608847

IUPAC(3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one
SMILESO=C1[C@H](Sc2ncccn2)CCN1c1c(F)cccc1F
InChIInChI=1S/C14H11F2N3OS/c15-9-3-1-4-10(16)12(9)19-8-5-11(13(19)20)21-14-17-6-2-7-18-14/h1-4,6-7,11H,5,8H2/t11-/m1/s1
InChIKeyUPHKKDPFNHWEKB-LLVKDONJSA-N
MW307.32 g/mol
LogP2.65
Rot. Bonds3

About (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one

(3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one (PubChem CID 124608847) has the molecular formula C14H11F2N3OS and a molecular weight of 307.32 g/mol. Its IUPAC name is (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one
PubChem CID124608847
Molecular FormulaC14H11F2N3OS
Molecular Weight307.32 g/mol
Exact Mass307.06
IUPAC Name(3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one
SMILESO=C1[C@H](Sc2ncccn2)CCN1c1c(F)cccc1F
InChIInChI=1S/C14H11F2N3OS/c15-9-3-1-4-10(16)12(9)19-8-5-11(13(19)20)21-14-17-6-2-7-18-14/h1-4,6-7,11H,5,8H2/t11-/m1/s1
InChIKeyUPHKKDPFNHWEKB-LLVKDONJSA-N
XLogP2.65
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one?
The IUPAC name of (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one (CID 124608847) is (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one?
The canonical SMILES for (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one is O=C1[C@H](Sc2ncccn2)CCN1c1c(F)cccc1F.
What is the InChIKey of (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one?
The InChIKey is UPHKKDPFNHWEKB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c15-9-3-1-4-10(16)12(9)19-8-5-11(13(19)20)21-14-17-6-2-7-18-14/h1-4,6-7,11H,5,8H2/t11-/m1/s1.
What are the key properties of (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one?
(3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one has a molecular weight of 307.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,6-difluorophenyl)-3-pyrimidin-2-ylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 124608847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).