About phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate
phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 167420187) has the molecular formula C21H21N3O4
and a molecular weight of 379.42 g/mol. Its IUPAC name is phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate.
Molecular Properties
| Compound Name | phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate |
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| PubChem CID | 167420187 |
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| Molecular Formula | C21H21N3O4 |
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| Molecular Weight | 379.42 g/mol |
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| Exact Mass | 379.15 |
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| IUPAC Name | phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate |
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| SMILES | COCc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Oc1ccccc1 |
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| InChI | InChI=1S/C21H21N3O4/c1-20-11-21(12-20,13-27-20)17-9-24-8-15(16(10-26-2)22-19(24)23-17)18(25)28-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3 |
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| InChIKey | HAWNRMARRDHISM-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 74.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 379.42 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate (CID 167420187) is phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate is COCc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is HAWNRMARRDHISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-20-11-21(12-20,13-27-20)17-9-24-8-15(16(10-26-2)22-19(24)23-17)18(25)28-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3.
What are the key properties of phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate?
phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 167420187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).