About 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine
1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine (PubChem CID 142080931) has the molecular formula C34H42ClFN4S
and a molecular weight of 593.26 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine.
Molecular Properties
| Compound Name | 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine |
|---|
| PubChem CID | 142080931 |
|---|
| Molecular Formula | C34H42ClFN4S |
|---|
| Molecular Weight | 593.26 g/mol |
|---|
| Exact Mass | 592.28 |
|---|
| IUPAC Name | 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine |
|---|
| SMILES | C=C1N=C(SCc2ccc(F)cc2)N(CCc2ccc(-c3ccc(Cl)cc3)cc2)C=C1CC.C=CNCCN.CC |
|---|
| InChI | InChI=1S/C28H26ClFN2S.C4H10N2.C2H6/c1-3-23-18-32(28(31-20(23)2)33-19-22-6-14-27(30)15-7-22)17-16-21-4-8-24(9-5-21)25-10-12-26(29)13-11-25;1-2-6-4-3-5;1-2/h4-15,18H,2-3,16-17,19H2,1H3;2,6H,1,3-5H2;1-2H3 |
|---|
| InChIKey | WQLWCPFWHCTHEX-UHFFFAOYSA-N |
|---|
| XLogP | 8.81 |
|---|
| TPSA | 53.65 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 593.26 |
| LogP ≤ 5 | 8.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine 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-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine?
The IUPAC name of 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine (CID 142080931) is 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine.
What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine?
The canonical SMILES for 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine is C=C1N=C(SCc2ccc(F)cc2)N(CCc2ccc(-c3ccc(Cl)cc3)cc2)C=C1CC.C=CNCCN.CC.
What is the InChIKey of 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine?
The InChIKey is WQLWCPFWHCTHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2S.C4H10N2.C2H6/c1-3-23-18-32(28(31-20(23)2)33-19-22-6-14-27(30)15-7-22)17-16-21-4-8-24(9-5-21)25-10-12-26(29)13-11-25;1-2-6-4-3-5;1-2/h4-15,18H,2-3,16-17,19H2,1H3;2,6H,1,3-5H2;1-2H3.
What are the key properties of 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine?
1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine has a molecular weight of 593.26 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-4-methylidenepyrimidine;ethane;N'-ethenylethane-1,2-diamine is sourced from PubChem (CID 142080931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).