4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C12H10F2N2OS — CID 135402777

IUPAC4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIInChI=1S/C12H10F2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyNHESDAKFXMABDL-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.36
Rot. Bonds3

About 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402777) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402777
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIInChI=1S/C12H10F2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyNHESDAKFXMABDL-UHFFFAOYSA-N
XLogP2.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135402777) is 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is NHESDAKFXMABDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 268.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).