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

C13H4Cl4N4O2S — CID 20519720

IUPAC1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1ccc(-n2cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c2=O)c(Cl)c1
InChIInChI=1S/C13H4Cl4N4O2S/c14-9-3-7(4-18)1-2-10(9)20-6-8(5-19)11(22)21(12(20)23)24-13(15,16)17/h1-3,6H
InChIKeyDELUPFZSLKXUIX-UHFFFAOYSA-N
MW422.08 g/mol
LogP3.22
Rot. Bonds2

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

1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 20519720) has the molecular formula C13H4Cl4N4O2S and a molecular weight of 422.08 g/mol. Its IUPAC name is 1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID20519720
Molecular FormulaC13H4Cl4N4O2S
Molecular Weight422.08 g/mol
Exact Mass419.88
IUPAC Name1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1ccc(-n2cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c2=O)c(Cl)c1
InChIInChI=1S/C13H4Cl4N4O2S/c14-9-3-7(4-18)1-2-10(9)20-6-8(5-19)11(22)21(12(20)23)24-13(15,16)17/h1-3,6H
InChIKeyDELUPFZSLKXUIX-UHFFFAOYSA-N
XLogP3.22
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.08
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (CID 20519720) is 1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1ccc(-n2cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c2=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is DELUPFZSLKXUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl4N4O2S/c14-9-3-7(4-18)1-2-10(9)20-6-8(5-19)11(22)21(12(20)23)24-13(15,16)17/h1-3,6H.
What are the key properties of 1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 422.08 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-cyanophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).