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

C13H7Cl3FN3O2S — CID 20519651

IUPAC1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESCc1ccc(-n2cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c2=O)c(F)c1
InChIInChI=1S/C13H7Cl3FN3O2S/c1-7-2-3-10(9(17)4-7)19-6-8(5-18)11(21)20(12(19)22)23-13(14,15)16/h2-4,6H,1H3
InChIKeyKAVNZCMSPGAJLP-UHFFFAOYSA-N
MW394.64 g/mol
LogP3.14
Rot. Bonds2

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

1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 20519651) has the molecular formula C13H7Cl3FN3O2S and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID20519651
Molecular FormulaC13H7Cl3FN3O2S
Molecular Weight394.64 g/mol
Exact Mass392.93
IUPAC Name1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESCc1ccc(-n2cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c2=O)c(F)c1
InChIInChI=1S/C13H7Cl3FN3O2S/c1-7-2-3-10(9(17)4-7)19-6-8(5-18)11(21)20(12(19)22)23-13(14,15)16/h2-4,6H,1H3
InChIKeyKAVNZCMSPGAJLP-UHFFFAOYSA-N
XLogP3.14
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 53.14
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-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (CID 20519651) is 1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is Cc1ccc(-n2cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c2=O)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is KAVNZCMSPGAJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FN3O2S/c1-7-2-3-10(9(17)4-7)19-6-8(5-18)11(21)20(12(19)22)23-13(14,15)16/h2-4,6H,1H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 394.64 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).