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

C16H18F2N2OS — CID 135402753

IUPAC2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C16H18F2N2OS/c1-4-9(2)22-16-19-14(10(3)15(21)20-16)8-11-12(17)6-5-7-13(11)18/h5-7,9H,4,8H2,1-3H3,(H,19,20,21)
InChIKeyQDMNPIRGCSJFLT-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.84
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402753) has the molecular formula C16H18F2N2OS and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135402753
Molecular FormulaC16H18F2N2OS
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C16H18F2N2OS/c1-4-9(2)22-16-19-14(10(3)15(21)20-16)8-11-12(17)6-5-7-13(11)18/h5-7,9H,4,8H2,1-3H3,(H,19,20,21)
InChIKeyQDMNPIRGCSJFLT-UHFFFAOYSA-N
XLogP3.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135402753) is 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is QDMNPIRGCSJFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2OS/c1-4-9(2)22-16-19-14(10(3)15(21)20-16)8-11-12(17)6-5-7-13(11)18/h5-7,9H,4,8H2,1-3H3,(H,19,20,21).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 324.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).