About [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate
[4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 3108983) has the molecular formula C40H30N4O6
and a molecular weight of 662.70 g/mol. Its IUPAC name is [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate.
Molecular Properties
| Compound Name | [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate |
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| PubChem CID | 3108983 |
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| Molecular Formula | C40H30N4O6 |
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| Molecular Weight | 662.70 g/mol |
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| Exact Mass | 662.22 |
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| IUPAC Name | [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate |
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| SMILES | CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(NC(=O)c5ccc(OC(C)=O)cc5)cc4)n3)cc2)cc1 |
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| InChI | InChI=1S/C40H30N4O6/c1-25(45)49-34-20-12-30(13-21-34)39(47)41-32-16-8-28(9-17-32)37-24-36(27-6-4-3-5-7-27)43-38(44-37)29-10-18-33(19-11-29)42-40(48)31-14-22-35(23-15-31)50-26(2)46/h3-24H,1-2H3,(H,41,47)(H,42,48) |
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| InChIKey | OZQPGNAYHRWMAC-UHFFFAOYSA-N |
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| XLogP | 7.83 |
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| TPSA | 136.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.70 |
| LogP ≤ 5 | 7.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate (CID 3108983) is [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(NC(=O)c5ccc(OC(C)=O)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is OZQPGNAYHRWMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O6/c1-25(45)49-34-20-12-30(13-21-34)39(47)41-32-16-8-28(9-17-32)37-24-36(27-6-4-3-5-7-27)43-38(44-37)29-10-18-33(19-11-29)42-40(48)31-14-22-35(23-15-31)50-26(2)46/h3-24H,1-2H3,(H,41,47)(H,42,48).
What are the key properties of [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate?
[4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 662.70 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[4-[(4-acetyloxybenzoyl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 3108983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).