2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

C13H5Cl3F3N3O2S — CID 13093902

IUPAC2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C13H5Cl3F3N3O2S/c14-13(15,16)25-22-10(23)7(5-20)6-21(11(22)24)9-3-1-8(2-4-9)12(17,18)19/h1-4,6H
InChIKeySGLFBJHMAFEHDV-UHFFFAOYSA-N
MW430.62 g/mol
LogP3.71
Rot. Bonds2

About 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 13093902) has the molecular formula C13H5Cl3F3N3O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID13093902
Molecular FormulaC13H5Cl3F3N3O2S
Molecular Weight430.62 g/mol
Exact Mass428.91
IUPAC Name2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C13H5Cl3F3N3O2S/c14-13(15,16)25-22-10(23)7(5-20)6-21(11(22)24)9-3-1-8(2-4-9)12(17,18)19/h1-4,6H
InChIKeySGLFBJHMAFEHDV-UHFFFAOYSA-N
XLogP3.71
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 53.71
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 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (CID 13093902) is 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is N#Cc1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O.
What is the InChIKey of 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is SGLFBJHMAFEHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3N3O2S/c14-13(15,16)25-22-10(23)7(5-20)6-21(11(22)24)9-3-1-8(2-4-9)12(17,18)19/h1-4,6H.
What are the key properties of 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 430.62 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(trichloromethylsulfanyl)-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 13093902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).