About 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one
4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one (PubChem CID 25205601) has the molecular formula C30H48N6O3
and a molecular weight of 540.75 g/mol. Its IUPAC name is 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one.
Molecular Properties
| Compound Name | 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one |
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| PubChem CID | 25205601 |
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| Molecular Formula | C30H48N6O3 |
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| Molecular Weight | 540.75 g/mol |
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| Exact Mass | 540.38 |
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| IUPAC Name | 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one |
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| SMILES | CCCCC1CN(C2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 |
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| InChI | InChI=1S/C30H48N6O3/c1-5-6-7-26-20-35(24-10-18-39-19-11-24)29(38)36(26)25-8-14-34(15-9-25)30(4)12-16-33(17-13-30)28(37)27-22(2)31-21-32-23(27)3/h21,24-26H,5-20H2,1-4H3 |
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| InChIKey | HWJLBUCAKPCIRM-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 82.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.75 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one?
The IUPAC name of 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one (CID 25205601) is 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one.
What is the SMILES notation for 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one?
The canonical SMILES for 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one is CCCCC1CN(C2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1.
What is the InChIKey of 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one?
The InChIKey is HWJLBUCAKPCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O3/c1-5-6-7-26-20-35(24-10-18-39-19-11-24)29(38)36(26)25-8-14-34(15-9-25)30(4)12-16-33(17-13-30)28(37)27-22(2)31-21-32-23(27)3/h21,24-26H,5-20H2,1-4H3.
What are the key properties of 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one?
4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one has a molecular weight of 540.75 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-1-(oxan-4-yl)imidazolidin-2-one is sourced from PubChem (CID 25205601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).