1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile

C12H4Cl3F2N3O2S — CID 13093903

IUPAC1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(F)cc2F)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C12H4Cl3F2N3O2S/c13-12(14,15)23-20-10(21)6(4-18)5-19(11(20)22)9-2-1-7(16)3-8(9)17/h1-3,5H
InChIKeyVDFHDTOKURUTOI-UHFFFAOYSA-N
MW398.61 g/mol
LogP2.97
Rot. Bonds2

About 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile

1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 13093903) has the molecular formula C12H4Cl3F2N3O2S and a molecular weight of 398.61 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID13093903
Molecular FormulaC12H4Cl3F2N3O2S
Molecular Weight398.61 g/mol
Exact Mass396.91
IUPAC Name1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(F)cc2F)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C12H4Cl3F2N3O2S/c13-12(14,15)23-20-10(21)6(4-18)5-19(11(20)22)9-2-1-7(16)3-8(9)17/h1-3,5H
InChIKeyVDFHDTOKURUTOI-UHFFFAOYSA-N
XLogP2.97
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (CID 13093903) is 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1cn(-c2ccc(F)cc2F)c(=O)n(SC(Cl)(Cl)Cl)c1=O.
What is the InChIKey of 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is VDFHDTOKURUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl3F2N3O2S/c13-12(14,15)23-20-10(21)6(4-18)5-19(11(20)22)9-2-1-7(16)3-8(9)17/h1-3,5H.
What are the key properties of 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 398.61 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 13093903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).