About 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 76902521) has the molecular formula C29H30N8O
and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.
Molecular Properties
| Compound Name | 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one |
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| PubChem CID | 76902521 |
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| Molecular Formula | C29H30N8O |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.25 |
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| IUPAC Name | 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one |
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| SMILES | CCC(Nc1nc(N)nc(C)c1/C=C/c1nccn1C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C29H30N8O/c1-5-22(33-26-21(19(3)32-29(30)35-26)14-15-24-31-16-17-36(24)4)27-34-23-13-9-10-18(2)25(23)28(38)37(27)20-11-7-6-8-12-20/h6-17,22H,5H2,1-4H3,(H3,30,32,33,35)/b15-14+ |
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| InChIKey | NKKBLVUGJQUAEH-CCEZHUSRSA-N |
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| XLogP | 4.84 |
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| TPSA | 116.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.61 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (CID 76902521) is 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is CCC(Nc1nc(N)nc(C)c1/C=C/c1nccn1C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is NKKBLVUGJQUAEH-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H30N8O/c1-5-22(33-26-21(19(3)32-29(30)35-26)14-15-24-31-16-17-36(24)4)27-34-23-13-9-10-18(2)25(23)28(38)37(27)20-11-7-6-8-12-20/h6-17,22H,5H2,1-4H3,(H3,30,32,33,35)/b15-14+.
What are the key properties of 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 506.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 76902521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).