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

C12H10ClFN2OS — CID 16822736

IUPAC6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one
SMILESCc1cnc(=O)[nH]c1SCc1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN2OS/c1-7-5-15-12(17)16-11(7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyUGVQQTNJCIPMOE-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.16
Rot. Bonds3

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

6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one (PubChem CID 16822736) has the molecular formula C12H10ClFN2OS and a molecular weight of 284.74 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one
PubChem CID16822736
Molecular FormulaC12H10ClFN2OS
Molecular Weight284.74 g/mol
Exact Mass284.02
IUPAC Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one
SMILESCc1cnc(=O)[nH]c1SCc1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN2OS/c1-7-5-15-12(17)16-11(7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyUGVQQTNJCIPMOE-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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Related Compounds

4-((2-fluorobenzyl)thio)-5-methylpyrimidin-2(1H)-one
CID 16822714
4-((2,4-dichlorobenzyl)thio)pyrimidin-2(1H)-one
CID 239465
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
CID 7184013
4-((4-chlorobenzyl)thio)-5-methylpyrimidin-2(1H)-one
CID 16822735
ethyl N'-(2-chloro-6-fluorobenzylidene)hydrazonothiocarbamate
CID 9614893
3-[(2-chloro-6-fluorobenzyl)thio]-1,2,4-triazin-5(4H)-one
CID 135509325
4-((3-fluorobenzyl)thio)pyrimidin-2(1H)-one
CID 30595197
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 135581953
1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 135582038
1-[(2-chlorophenyl)methylsulfanyl]-7-fluoro-4-methanimidoyl-2H-isoquinolin-3-one
CID 136137724
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-4-methanimidoyl-2H-isoquinolin-3-one
CID 136137763
1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-fluoro-4-methanimidoyl-2H-isoquinolin-3-one
CID 136137770

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one (CID 16822736) is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one is Cc1cnc(=O)[nH]c1SCc1c(F)cccc1Cl.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one?
The InChIKey is UGVQQTNJCIPMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2OS/c1-7-5-15-12(17)16-11(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 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one?
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-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 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 16822736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).