About N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide
N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide (PubChem CID 504982) has the molecular formula C26H24Cl2N4O5
and a molecular weight of 543.41 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide.
Molecular Properties
| Compound Name | N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide |
|---|
| PubChem CID | 504982 |
|---|
| Molecular Formula | C26H24Cl2N4O5 |
|---|
| Molecular Weight | 543.41 g/mol |
|---|
| Exact Mass | 542.11 |
|---|
| IUPAC Name | N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide |
|---|
| SMILES | COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N3CCOCC3)cc2)n1 |
|---|
| InChI | InChI=1S/C26H24Cl2N4O5/c1-36-23-8-9-29-25(30-23)22(33)15-24(34)32(16-17-2-7-20(27)21(28)14-17)19-5-3-18(4-6-19)26(35)31-10-12-37-13-11-31/h2-9,14H,10-13,15-16H2,1H3 |
|---|
| InChIKey | KSULZNDGUAHZDT-UHFFFAOYSA-N |
|---|
| XLogP | 4.07 |
|---|
| TPSA | 101.93 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 543.41 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide 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-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide (CID 504982) is N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide?
The InChIKey is KSULZNDGUAHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O5/c1-36-23-8-9-29-25(30-23)22(33)15-24(34)32(16-17-2-7-20(27)21(28)14-17)19-5-3-18(4-6-19)26(35)31-10-12-37-13-11-31/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide?
N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide has a molecular weight of 543.41 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxopropanamide is sourced from PubChem (CID 504982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).