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

C12H5Cl3FN3O2S — CID 20519649

IUPAC1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(F)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C12H5Cl3FN3O2S/c13-12(14,15)22-19-10(20)7(5-17)6-18(11(19)21)9-3-1-8(16)2-4-9/h1-4,6H
InChIKeyBHEJOAOOTIUIBP-UHFFFAOYSA-N
MW380.62 g/mol
LogP2.83
Rot. Bonds2

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

1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 20519649) has the molecular formula C12H5Cl3FN3O2S and a molecular weight of 380.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID20519649
Molecular FormulaC12H5Cl3FN3O2S
Molecular Weight380.62 g/mol
Exact Mass378.92
IUPAC Name1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(F)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C12H5Cl3FN3O2S/c13-12(14,15)22-19-10(20)7(5-17)6-18(11(19)21)9-3-1-8(16)2-4-9/h1-4,6H
InChIKeyBHEJOAOOTIUIBP-UHFFFAOYSA-N
XLogP2.83
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 52.83
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-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (CID 20519649) is 1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1cn(-c2ccc(F)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is BHEJOAOOTIUIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3FN3O2S/c13-12(14,15)22-19-10(20)7(5-17)6-18(11(19)21)9-3-1-8(16)2-4-9/h1-4,6H.
What are the key properties of 1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 380.62 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).