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

C15H10Cl3N3O2S — CID 20519707

IUPAC1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(C3CC3)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C15H10Cl3N3O2S/c16-15(17,18)24-21-13(22)11(7-19)8-20(14(21)23)12-5-3-10(4-6-12)9-1-2-9/h3-6,8-9H,1-2H2
InChIKeyIRGGXUOKPLLHLA-UHFFFAOYSA-N
MW402.69 g/mol
LogP3.57
Rot. Bonds3

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

1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 20519707) has the molecular formula C15H10Cl3N3O2S and a molecular weight of 402.69 g/mol. Its IUPAC name is 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID20519707
Molecular FormulaC15H10Cl3N3O2S
Molecular Weight402.69 g/mol
Exact Mass400.96
IUPAC Name1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc(C3CC3)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C15H10Cl3N3O2S/c16-15(17,18)24-21-13(22)11(7-19)8-20(14(21)23)12-5-3-10(4-6-12)9-1-2-9/h3-6,8-9H,1-2H2
InChIKeyIRGGXUOKPLLHLA-UHFFFAOYSA-N
XLogP3.57
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.69
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methylphenyl)-2,4-dioxo-3-propylpyrimidine-5-carbonitrile
CID 2823216
5-Cyano-3-trichloromethanesulfenyl-1-(4-trifluoromethylphenyl)uracil
CID 13093902
5-Cyano-1-(2,4-difluorophenyl)-3-trichloromethanesulfenyluracil
CID 13093903
3-[Dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13093905
3-[Dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
CID 20519642
1-[2-Fluoro-4-(trifluoromethyl)phenyl]-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519643
1-(4-Fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519649
1-(2-Fluoro-4-methylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519651
3-[Dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519662
1-(2-Fluorophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519664
5-Cyano-1-(2,6-dimethylphenyl)-3-(2-fluoro-1,1,2,2-tetrachloroethanesulfenyl)uracil
CID 20519668
3-[Dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519671

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (CID 20519707) is 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1cn(-c2ccc(C3CC3)cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O.
What is the InChIKey of 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is IRGGXUOKPLLHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3O2S/c16-15(17,18)24-21-13(22)11(7-19)8-20(14(21)23)12-5-3-10(4-6-12)9-1-2-9/h3-6,8-9H,1-2H2.
What are the key properties of 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 402.69 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).