2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C13H9Cl2F3N2OS — CID 1486641

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(SCc2c(Cl)cccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H9Cl2F3N2OS/c1-20-11(21)5-10(13(16,17)18)19-12(20)22-6-7-8(14)3-2-4-9(7)15/h2-5H,6H2,1H3
InChIKeyUXCOYBMHYRYBJG-UHFFFAOYSA-N
MW369.20 g/mol
LogP4.40
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1486641) has the molecular formula C13H9Cl2F3N2OS and a molecular weight of 369.20 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1486641
Molecular FormulaC13H9Cl2F3N2OS
Molecular Weight369.20 g/mol
Exact Mass367.98
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(SCc2c(Cl)cccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H9Cl2F3N2OS/c1-20-11(21)5-10(13(16,17)18)19-12(20)22-6-7-8(14)3-2-4-9(7)15/h2-5H,6H2,1H3
InChIKeyUXCOYBMHYRYBJG-UHFFFAOYSA-N
XLogP4.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-((3-Chlorobenzyl)sulfanyl)-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486637
2-[(2-Chlorobenzyl)thio]-6-propylpyrimidin-4-ol
CID 135412241
2-((4-Chlorobenzyl)sulfanyl)-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486636
2-((2-Chlorobenzyl)sulfanyl)-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486638
2-[(2,4-dichlorobenzyl)sulfanyl]-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486640
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402773
4-[(2,6-dichlorophenyl)methyl]-2-isobutylsulfanyl-1H-pyrimidin-6-one
CID 135402774
4-[(2-chloro-6-fluoro-phenyl)methyl]-2-propylsulfanyl-1H-pyrimidin-6-one
CID 136504290
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197578
2-[(2-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135408536

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1486641) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(SCc2c(Cl)cccc2Cl)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is UXCOYBMHYRYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2OS/c1-20-11(21)5-10(13(16,17)18)19-12(20)22-6-7-8(14)3-2-4-9(7)15/h2-5H,6H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 369.20 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1486641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).