1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile

C15H10Cl4FN3O2S — CID 20519668

IUPAC1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile
SMILESCc1cccc(C)c1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(F)(Cl)Cl)c1=O
InChIInChI=1S/C15H10Cl4FN3O2S/c1-8-4-3-5-9(2)11(8)22-7-10(6-21)12(24)23(13(22)25)26-15(18,19)14(16,17)20/h3-5,7H,1-2H3
InChIKeyVRYUJLFJUJYKNC-UHFFFAOYSA-N
MW457.14 g/mol
LogP4.22
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile

1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile (PubChem CID 20519668) has the molecular formula C15H10Cl4FN3O2S and a molecular weight of 457.14 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile
PubChem CID20519668
Molecular FormulaC15H10Cl4FN3O2S
Molecular Weight457.14 g/mol
Exact Mass454.92
IUPAC Name1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile
SMILESCc1cccc(C)c1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(F)(Cl)Cl)c1=O
InChIInChI=1S/C15H10Cl4FN3O2S/c1-8-4-3-5-9(2)11(8)22-7-10(6-21)12(24)23(13(22)25)26-15(18,19)14(16,17)20/h3-5,7H,1-2H3
InChIKeyVRYUJLFJUJYKNC-UHFFFAOYSA-N
XLogP4.22
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.14
LogP ≤ 54.22
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-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile (CID 20519668) is 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile is Cc1cccc(C)c1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(F)(Cl)Cl)c1=O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile?
The InChIKey is VRYUJLFJUJYKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl4FN3O2S/c1-8-4-3-5-9(2)11(8)22-7-10(6-21)12(24)23(13(22)25)26-15(18,19)14(16,17)20/h3-5,7H,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile?
1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile has a molecular weight of 457.14 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20519668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).