1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one

C20H16ClF4N3O2S — CID 134290559

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(SC(F)(F)F)ccc2C)nc1=O
InChIInChI=1S/C20H16ClF4N3O2S/c1-11-3-5-13(31-20(23,24)25)8-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-4-6-15(22)14(21)7-12/h3-8,10H,9H2,1-2H3,(H,26,27,29)
InChIKeyKEJXWEZQBBATLF-UHFFFAOYSA-N
MW473.88 g/mol
LogP5.76
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one (PubChem CID 134290559) has the molecular formula C20H16ClF4N3O2S and a molecular weight of 473.88 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
PubChem CID134290559
Molecular FormulaC20H16ClF4N3O2S
Molecular Weight473.88 g/mol
Exact Mass473.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(SC(F)(F)F)ccc2C)nc1=O
InChIInChI=1S/C20H16ClF4N3O2S/c1-11-3-5-13(31-20(23,24)25)8-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-4-6-15(22)14(21)7-12/h3-8,10H,9H2,1-2H3,(H,26,27,29)
InChIKeyKEJXWEZQBBATLF-UHFFFAOYSA-N
XLogP5.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-fluoro-3,6-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134469251
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
CID 134469139
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290798
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
CID 145173757

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one (CID 134290559) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(SC(F)(F)F)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one?
The InChIKey is KEJXWEZQBBATLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O2S/c1-11-3-5-13(31-20(23,24)25)8-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-4-6-15(22)14(21)7-12/h3-8,10H,9H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one has a molecular weight of 473.88 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).