2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one

C14H14ClFN2OS — CID 7364280

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one
SMILESCc1nc(SCc2c(F)cccc2Cl)n(C)c(=O)c1C
InChIInChI=1S/C14H14ClFN2OS/c1-8-9(2)17-14(18(3)13(8)19)20-7-10-11(15)5-4-6-12(10)16/h4-6H,7H2,1-3H3
InChIKeyJDKJEOMGGJUHHH-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.48
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one (PubChem CID 7364280) has the molecular formula C14H14ClFN2OS and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one
PubChem CID7364280
Molecular FormulaC14H14ClFN2OS
Molecular Weight312.80 g/mol
Exact Mass312.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one
SMILESCc1nc(SCc2c(F)cccc2Cl)n(C)c(=O)c1C
InChIInChI=1S/C14H14ClFN2OS/c1-8-9(2)17-14(18(3)13(8)19)20-7-10-11(15)5-4-6-12(10)16/h4-6H,7H2,1-3H3
InChIKeyJDKJEOMGGJUHHH-UHFFFAOYSA-N
XLogP3.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1486653
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46287737
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 4563313
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 18585335
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615946
(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
CID 36688554
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-5,6-dimethylpyrimidine
CID 63024195
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione
CID 16626950
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione
CID 3699835
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one (CID 7364280) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one is Cc1nc(SCc2c(F)cccc2Cl)n(C)c(=O)c1C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one?
The InChIKey is JDKJEOMGGJUHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2OS/c1-8-9(2)17-14(18(3)13(8)19)20-7-10-11(15)5-4-6-12(10)16/h4-6H,7H2,1-3H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one has a molecular weight of 312.80 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one is sourced from PubChem (CID 7364280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).