About N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide (PubChem CID 174324224) has the molecular formula C27H22Cl2N4O3
and a molecular weight of 521.40 g/mol. Its IUPAC name is N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide.
Molecular Properties
| Compound Name | N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide |
|---|
| PubChem CID | 174324224 |
|---|
| Molecular Formula | C27H22Cl2N4O3 |
|---|
| Molecular Weight | 521.40 g/mol |
|---|
| Exact Mass | 520.11 |
|---|
| IUPAC Name | N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide |
|---|
| SMILES | Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc4nc(Cl)ccc4c3)c(=O)n(C)c2=O)cc1 |
|---|
| InChI | InChI=1S/C27H22Cl2N4O3/c1-17-5-7-18(8-6-17)10-14-23(34)31-24-25(29)33(27(36)32(2)26(24)35)15-3-4-19-9-12-21-20(16-19)11-13-22(28)30-21/h5-9,11-13,16H,10,14-15H2,1-2H3,(H,31,34) |
|---|
| InChIKey | XDSXNELDNWZPQK-UHFFFAOYSA-N |
|---|
| XLogP | 4.33 |
|---|
| TPSA | 85.99 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 521.40 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide 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 N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?
The IUPAC name of N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide (CID 174324224) is N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc4nc(Cl)ccc4c3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?
The InChIKey is XDSXNELDNWZPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3/c1-17-5-7-18(8-6-17)10-14-23(34)31-24-25(29)33(27(36)32(2)26(24)35)15-3-4-19-9-12-21-20(16-19)11-13-22(28)30-21/h5-9,11-13,16H,10,14-15H2,1-2H3,(H,31,34).
What are the key properties of N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?
N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide has a molecular weight of 521.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 174324224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).