About 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one
6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one (PubChem CID 152881653) has the molecular formula C27H28N8O3
and a molecular weight of 512.57 g/mol. Its IUPAC name is 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one.
Molecular Properties
| Compound Name | 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one |
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| PubChem CID | 152881653 |
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| Molecular Formula | C27H28N8O3 |
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| Molecular Weight | 512.57 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one |
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| SMILES | COCCOc1cc2ncn(-c3cccc(-c4nncn4C(C)C)n3)c(=O)c2cc1-n1cnc(C2CC2)c1 |
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| InChI | InChI=1S/C27H28N8O3/c1-17(2)34-16-30-32-26(34)20-5-4-6-25(31-20)35-15-29-21-12-24(38-10-9-37-3)23(11-19(21)27(35)36)33-13-22(28-14-33)18-7-8-18/h4-6,11-18H,7-10H2,1-3H3 |
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| InChIKey | UBPBAENUQPEEHR-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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| TPSA | 114.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.57 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one?
The IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one (CID 152881653) is 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one?
The canonical SMILES for 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one is COCCOc1cc2ncn(-c3cccc(-c4nncn4C(C)C)n3)c(=O)c2cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one?
The InChIKey is UBPBAENUQPEEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-17(2)34-16-30-32-26(34)20-5-4-6-25(31-20)35-15-29-21-12-24(38-10-9-37-3)23(11-19(21)27(35)36)33-13-22(28-14-33)18-7-8-18/h4-6,11-18H,7-10H2,1-3H3.
What are the key properties of 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one?
6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one has a molecular weight of 512.57 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropylimidazol-1-yl)-7-(2-methoxyethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one is sourced from PubChem (CID 152881653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).