About cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine
cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine (PubChem CID 162201416) has the molecular formula C74H106FN5O
and a molecular weight of 1100.69 g/mol. Its IUPAC name is cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine.
Molecular Properties
| Compound Name | cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine |
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| PubChem CID | 162201416 |
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| Molecular Formula | C74H106FN5O |
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| Molecular Weight | 1100.69 g/mol |
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| Exact Mass | 1099.84 |
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| IUPAC Name | cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine |
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| SMILES | C.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CCc1cccc(C(C)C)c1.COc1cccc(C(C)C)n1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)n1.Cc1ccnc(C(C)C)n1 |
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| InChI | InChI=1S/C11H16.C10H14.C9H11F.C9H13NO.C9H13N.C9H12.C8H12N2.C8H11N.CH4/c1-4-10-6-5-7-11(8-10)9(2)3;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-4-6-9(10-8)11-3;1-7(2)9-6-4-5-8(3)10-9;1-8(2)9-6-4-3-5-7-9;1-6(2)8-9-5-4-7(3)10-8;1-7(2)8-5-3-4-6-9-8;/h5-9H,4H2,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-8H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;1H4 |
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| InChIKey | ZRQCWYNXOIMCAK-UHFFFAOYSA-N |
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| XLogP | 21.73 |
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| TPSA | 73.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 81 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1100.69 |
| LogP ≤ 5 | 21.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine with MolForge
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Frequently Asked Questions
What is the IUPAC name of cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine?
The IUPAC name of cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine (CID 162201416) is cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine.
What is the SMILES notation for cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine?
The canonical SMILES for cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine is C.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CCc1cccc(C(C)C)c1.COc1cccc(C(C)C)n1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)n1.Cc1ccnc(C(C)C)n1.
What is the InChIKey of cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine?
The InChIKey is ZRQCWYNXOIMCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C10H14.C9H11F.C9H13NO.C9H13N.C9H12.C8H12N2.C8H11N.CH4/c1-4-10-6-5-7-11(8-10)9(2)3;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-4-6-9(10-8)11-3;1-7(2)9-6-4-5-8(3)10-9;1-8(2)9-6-4-3-5-7-9;1-6(2)8-9-5-4-7(3)10-8;1-7(2)8-5-3-4-6-9-8;/h5-9H,4H2,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-8H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;1H4.
What are the key properties of cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine?
cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine has a molecular weight of 1100.69 g/mol, XLogP of 21.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-ethyl-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;methane;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyridine is sourced from PubChem (CID 162201416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).