About 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 143491448) has the molecular formula C22H22ClN3O5
and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate.
Molecular Properties
| Compound Name | 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate |
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| PubChem CID | 143491448 |
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| Molecular Formula | C22H22ClN3O5 |
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| Molecular Weight | 443.89 g/mol |
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| Exact Mass | 443.12 |
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| IUPAC Name | 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate |
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| SMILES | CC#CCn1c(Cl)c(C(=O)OC)c2ncn(CC=O)c(=O)c21.COc1cccc(C)c1 |
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| InChI | InChI=1S/C14H12ClN3O4.C8H10O/c1-3-4-5-18-11-10(9(12(18)15)14(21)22-2)16-8-17(6-7-19)13(11)20;1-7-4-3-5-8(6-7)9-2/h7-8H,5-6H2,1-2H3;3-6H,1-2H3 |
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| InChIKey | FTXUBWGQORMNNU-UHFFFAOYSA-N |
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| XLogP | 2.86 |
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| TPSA | 92.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 443.89 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 143491448) is 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate is CC#CCn1c(Cl)c(C(=O)OC)c2ncn(CC=O)c(=O)c21.COc1cccc(C)c1.
What is the InChIKey of 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is FTXUBWGQORMNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4.C8H10O/c1-3-4-5-18-11-10(9(12(18)15)14(21)22-2)16-8-17(6-7-19)13(11)20;1-7-4-3-5-8(6-7)9-2/h7-8H,5-6H2,1-2H3;3-6H,1-2H3.
What are the key properties of 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate?
1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 443.89 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylbenzene;methyl 5-but-2-ynyl-6-chloro-4-oxo-3-(2-oxoethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 143491448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).