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

C19H15Cl2FN2OS — CID 135425225

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C19H15Cl2FN2OS/c1-11-17(9-14-15(20)3-2-4-16(14)21)23-19(24-18(11)25)26-10-12-5-7-13(22)8-6-12/h2-8H,9-10H2,1H3,(H,23,24,25)
InChIKeyMWYZLIPDIXYJRO-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.41
Rot. Bonds5

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

4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135425225) has the molecular formula C19H15Cl2FN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135425225
Molecular FormulaC19H15Cl2FN2OS
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C19H15Cl2FN2OS/c1-11-17(9-14-15(20)3-2-4-16(14)21)23-19(24-18(11)25)26-10-12-5-7-13(22)8-6-12/h2-8H,9-10H2,1H3,(H,23,24,25)
InChIKeyMWYZLIPDIXYJRO-UHFFFAOYSA-N
XLogP5.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949031
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504301
2-butylsulfanyl-4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-1H-pyrimidin-6-one
CID 136504302
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
CID 136504303

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135425225) is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is MWYZLIPDIXYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2OS/c1-11-17(9-14-15(20)3-2-4-16(14)21)23-19(24-18(11)25)26-10-12-5-7-13(22)8-6-12/h2-8H,9-10H2,1H3,(H,23,24,25).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 409.31 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135425225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).