1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile

C14H9Cl4N3O2S — CID 20519717

IUPAC1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(Cl)Cl)c1=O
InChIInChI=1S/C14H9Cl4N3O2S/c1-8-4-2-3-5-10(8)20-7-9(6-19)11(22)21(13(20)23)24-14(17,18)12(15)16/h2-5,7,12H,1H3
InChIKeyQNXCAQUNTDQMHD-UHFFFAOYSA-N
MW425.12 g/mol
LogP3.61
Rot. Bonds4

About 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile

1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 20519717) has the molecular formula C14H9Cl4N3O2S and a molecular weight of 425.12 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID20519717
Molecular FormulaC14H9Cl4N3O2S
Molecular Weight425.12 g/mol
Exact Mass422.92
IUPAC Name1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(Cl)Cl)c1=O
InChIInChI=1S/C14H9Cl4N3O2S/c1-8-4-2-3-5-10(8)20-7-9(6-19)11(22)21(13(20)23)24-14(17,18)12(15)16/h2-5,7,12H,1H3
InChIKeyQNXCAQUNTDQMHD-UHFFFAOYSA-N
XLogP3.61
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile (CID 20519717) is 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile is Cc1ccccc1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(Cl)Cl)c1=O.
What is the InChIKey of 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is QNXCAQUNTDQMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl4N3O2S/c1-8-4-2-3-5-10(8)20-7-9(6-19)11(22)21(13(20)23)24-14(17,18)12(15)16/h2-5,7,12H,1H3.
What are the key properties of 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile?
1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 425.12 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloroethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).