About acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane
acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane (PubChem CID 162215624) has the molecular formula C33H30Br2N8O4
and a molecular weight of 762.46 g/mol. Its IUPAC name is acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane.
Molecular Properties
| Compound Name | acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane |
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| PubChem CID | 162215624 |
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| Molecular Formula | C33H30Br2N8O4 |
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| Molecular Weight | 762.46 g/mol |
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| Exact Mass | 760.08 |
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| IUPAC Name | acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane |
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| SMILES | C.CC(=O)Nc1nc(-c2cccnc2)nc2ccc(Br)cc12.CC(=O)OC(C)=O.Nc1nc(-c2cccnc2)nc2ccc(Br)cc12 |
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| InChI | InChI=1S/C15H11BrN4O.C13H9BrN4.C4H6O3.CH4/c1-9(21)18-15-12-7-11(16)4-5-13(12)19-14(20-15)10-3-2-6-17-8-10;14-9-3-4-11-10(6-9)12(15)18-13(17-11)8-2-1-5-16-7-8;1-3(5)7-4(2)6;/h2-8H,1H3,(H,18,19,20,21);1-7H,(H2,15,17,18);1-2H3;1H4 |
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| InChIKey | ZTKPQFWFUPPFDN-UHFFFAOYSA-N |
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| XLogP | 7.18 |
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| TPSA | 175.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 762.46 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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 acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane?
The IUPAC name of acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane (CID 162215624) is acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane.
What is the SMILES notation for acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane?
The canonical SMILES for acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane is C.CC(=O)Nc1nc(-c2cccnc2)nc2ccc(Br)cc12.CC(=O)OC(C)=O.Nc1nc(-c2cccnc2)nc2ccc(Br)cc12.
What is the InChIKey of acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane?
The InChIKey is ZTKPQFWFUPPFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O.C13H9BrN4.C4H6O3.CH4/c1-9(21)18-15-12-7-11(16)4-5-13(12)19-14(20-15)10-3-2-6-17-8-10;14-9-3-4-11-10(6-9)12(15)18-13(17-11)8-2-1-5-16-7-8;1-3(5)7-4(2)6;/h2-8H,1H3,(H,18,19,20,21);1-7H,(H2,15,17,18);1-2H3;1H4.
What are the key properties of acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane?
acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane has a molecular weight of 762.46 g/mol, XLogP of 7.18, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;6-bromo-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)acetamide;methane is sourced from PubChem (CID 162215624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).