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

C14H14F2N2OS — CID 135402740

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C14H14F2N2OS/c1-7(11-9(15)5-4-6-10(11)16)12-8(2)13(19)18-14(17-12)20-3/h4-7H,1-3H3,(H,17,18,19)
InChIKeyBJJHNPCGDRJFQW-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.23
Rot. Bonds3

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

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402740) has the molecular formula C14H14F2N2OS and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402740
Molecular FormulaC14H14F2N2OS
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C14H14F2N2OS/c1-7(11-9(15)5-4-6-10(11)16)12-8(2)13(19)18-14(17-12)20-3/h4-7H,1-3H3,(H,17,18,19)
InChIKeyBJJHNPCGDRJFQW-UHFFFAOYSA-N
XLogP3.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.23
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-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135402740) is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is BJJHNPCGDRJFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2OS/c1-7(11-9(15)5-4-6-10(11)16)12-8(2)13(19)18-14(17-12)20-3/h4-7H,1-3H3,(H,17,18,19).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 296.34 g/mol, XLogP of 3.23, 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-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).