5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

C13H12ClFN2OS — CID 135473090

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[nH]1
InChIInChI=1S/C13H12ClFN2OS/c1-7-8(12(18)17-13(16-7)19-2)6-9-10(14)4-3-5-11(9)15/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKeyXXNZPOVZCFTKBV-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.18
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135473090) has the molecular formula C13H12ClFN2OS and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135473090
Molecular FormulaC13H12ClFN2OS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[nH]1
InChIInChI=1S/C13H12ClFN2OS/c1-7-8(12(18)17-13(16-7)19-2)6-9-10(14)4-3-5-11(9)15/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKeyXXNZPOVZCFTKBV-UHFFFAOYSA-N
XLogP3.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135473090) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[nH]1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is XXNZPOVZCFTKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2OS/c1-7-8(12(18)17-13(16-7)19-2)6-9-10(14)4-3-5-11(9)15/h3-5H,6H2,1-2H3,(H,16,17,18).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 298.77 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135473090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).