About 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505309) has the molecular formula C24H21Cl3N4O4
and a molecular weight of 535.82 g/mol. Its IUPAC name is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
Molecular Properties
| Compound Name | 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide |
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| PubChem CID | 505309 |
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| Molecular Formula | C24H21Cl3N4O4 |
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| Molecular Weight | 535.82 g/mol |
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| Exact Mass | 534.06 |
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| IUPAC Name | 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide |
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| SMILES | COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)c(Cl)c2)n1 |
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| InChI | InChI=1S/C24H21Cl3N4O4/c1-30(2)24(34)16-6-5-15(11-18(16)26)31(13-14-4-7-17(25)19(27)10-14)22(33)12-20(32)23-28-9-8-21(29-23)35-3/h4-11H,12-13H2,1-3H3 |
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| InChIKey | RBVUQQLMOSRPSM-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 92.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.82 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505309) is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is RBVUQQLMOSRPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4O4/c1-30(2)24(34)16-6-5-15(11-18(16)26)31(13-14-4-7-17(25)19(27)10-14)22(33)12-20(32)23-28-9-8-21(29-23)35-3/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 535.82 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).