1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile

C14H9Cl4N3O2S — CID 20519679

IUPAC1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESCc1cc(Cl)cc(C)c1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C14H9Cl4N3O2S/c1-7-3-10(15)4-8(2)11(7)20-6-9(5-19)12(22)21(13(20)23)24-14(16,17)18/h3-4,6H,1-2H3
InChIKeyIDLWNZQFVORSHX-UHFFFAOYSA-N
MW425.12 g/mol
LogP3.97
Rot. Bonds2

About 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile

1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 20519679) has the molecular formula C14H9Cl4N3O2S and a molecular weight of 425.12 g/mol. Its IUPAC name is 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID20519679
Molecular FormulaC14H9Cl4N3O2S
Molecular Weight425.12 g/mol
Exact Mass422.92
IUPAC Name1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESCc1cc(Cl)cc(C)c1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C14H9Cl4N3O2S/c1-7-3-10(15)4-8(2)11(7)20-6-9(5-19)12(22)21(13(20)23)24-14(16,17)18/h3-4,6H,1-2H3
InChIKeyIDLWNZQFVORSHX-UHFFFAOYSA-N
XLogP3.97
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 53.97
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-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (CID 20519679) is 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is Cc1cc(Cl)cc(C)c1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)Cl)c1=O.
What is the InChIKey of 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is IDLWNZQFVORSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl4N3O2S/c1-7-3-10(15)4-8(2)11(7)20-6-9(5-19)12(22)21(13(20)23)24-14(16,17)18/h3-4,6H,1-2H3.
What are the key properties of 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 425.12 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).