About acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856211) has the molecular formula C28H30N4O2
and a molecular weight of 454.57 g/mol. Its IUPAC name is acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
Molecular Properties
| Compound Name | acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one |
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| PubChem CID | 164856211 |
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| Molecular Formula | C28H30N4O2 |
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| Molecular Weight | 454.57 g/mol |
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| Exact Mass | 454.24 |
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| IUPAC Name | acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one |
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| SMILES | C#C.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CCN2CC(C)(C)C2)cc1 |
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| InChI | InChI=1S/C26H28N4O2.C2H2/c1-20-14-23(32-17-24-27-11-5-12-28-24)15-25(31)30(20)16-22-9-7-21(8-10-22)6-4-13-29-18-26(2,3)19-29;1-2/h5,7-12,14-15H,13,16-19H2,1-3H3;1-2H |
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| InChIKey | UMODORRFHTYJLL-UHFFFAOYSA-N |
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| XLogP | 3.52 |
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| TPSA | 60.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 454.57 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856211) is acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is C#C.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#CCN2CC(C)(C)C2)cc1.
What is the InChIKey of acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is UMODORRFHTYJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C2H2/c1-20-14-23(32-17-24-27-11-5-12-28-24)15-25(31)30(20)16-22-9-7-21(8-10-22)6-4-13-29-18-26(2,3)19-29;1-2/h5,7-12,14-15H,13,16-19H2,1-3H3;1-2H.
What are the key properties of acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 454.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).