2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C21H18ClN3O3S — CID 163304012

IUPAC2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCCc3ccccc3Cl)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C21H18ClN3O3S/c1-27-17-8-7-14(11-18(17)28-2)19-15(12-23)20(26)25-21(24-19)29-10-9-13-5-3-4-6-16(13)22/h3-8,11H,9-10H2,1-2H3,(H,24,25,26)
InChIKeyFPIAIWGVTUCYEU-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.31
Rot. Bonds7

About 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 163304012) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID163304012
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCCc3ccccc3Cl)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C21H18ClN3O3S/c1-27-17-8-7-14(11-18(17)28-2)19-15(12-23)20(26)25-21(24-19)29-10-9-13-5-3-4-6-16(13)22/h3-8,11H,9-10H2,1-2H3,(H,24,25,26)
InChIKeyFPIAIWGVTUCYEU-UHFFFAOYSA-N
XLogP4.31
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-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 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 163304012) is 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCCc3ccccc3Cl)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FPIAIWGVTUCYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-27-17-8-7-14(11-18(17)28-2)19-15(12-23)20(26)25-21(24-19)29-10-9-13-5-3-4-6-16(13)22/h3-8,11H,9-10H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 427.91 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163304012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).