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

C12H10ClFN2OS — CID 7184013

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(SCc2c(F)cccc2Cl)nc(=O)[nH]1
InChIInChI=1S/C12H10ClFN2OS/c1-7-5-11(16-12(17)15-7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyQEHNYGYZFHMOJF-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.16
Rot. Bonds3

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

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 7184013) has the molecular formula C12H10ClFN2OS and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
PubChem CID7184013
Molecular FormulaC12H10ClFN2OS
Molecular Weight284.74 g/mol
Exact Mass284.02
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(SCc2c(F)cccc2Cl)nc(=O)[nH]1
InChIInChI=1S/C12H10ClFN2OS/c1-7-5-11(16-12(17)15-7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyQEHNYGYZFHMOJF-UHFFFAOYSA-N
XLogP3.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one (CID 7184013) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(SCc2c(F)cccc2Cl)nc(=O)[nH]1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is QEHNYGYZFHMOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2OS/c1-7-5-11(16-12(17)15-7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 284.74 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 7184013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).