About [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
[4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 5495584) has the molecular formula C28H38BrN5O2
and a molecular weight of 556.55 g/mol. Its IUPAC name is [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone |
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| PubChem CID | 5495584 |
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| Molecular Formula | C28H38BrN5O2 |
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| Molecular Weight | 556.55 g/mol |
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| Exact Mass | 555.22 |
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| IUPAC Name | [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone |
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| SMILES | CCCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 |
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| InChI | InChI=1S/C28H38BrN5O2/c1-5-18-36-32-26(22-6-8-24(29)9-7-22)23-10-14-34(15-11-23)28(4)12-16-33(17-13-28)27(35)25-20(2)30-19-31-21(25)3/h6-9,19,23H,5,10-18H2,1-4H3/b32-26- |
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| InChIKey | LCYVMIYCEGOZNC-FSRJSHLRSA-N |
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| XLogP | 5.39 |
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| TPSA | 70.92 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.55 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 5495584) is [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CCCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1.
What is the InChIKey of [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is LCYVMIYCEGOZNC-FSRJSHLRSA-N. The full InChI is InChI=1S/C28H38BrN5O2/c1-5-18-36-32-26(22-6-8-24(29)9-7-22)23-10-14-34(15-11-23)28(4)12-16-33(17-13-28)27(35)25-20(2)30-19-31-21(25)3/h6-9,19,23H,5,10-18H2,1-4H3/b32-26-.
What are the key properties of [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 556.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 5495584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).