About [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone
[4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone (PubChem CID 171636228) has the molecular formula C31H26Cl2N3O2PS
and a molecular weight of 606.52 g/mol. Its IUPAC name is [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone.
Molecular Properties
| Compound Name | [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone |
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| PubChem CID | 171636228 |
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| Molecular Formula | C31H26Cl2N3O2PS |
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| Molecular Weight | 606.52 g/mol |
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| Exact Mass | 605.09 |
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| IUPAC Name | [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone |
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| SMILES | Cc1sc(C(=O)c2cncnc2Cl)cc1Cc1cc(Cl)ccc1CCNP(=O)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C31H26Cl2N3O2PS/c1-21-23(18-29(40-21)30(37)28-19-34-20-35-31(28)33)16-24-17-25(32)13-12-22(24)14-15-36-39(38,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-13,17-20H,14-16H2,1H3,(H,36,38) |
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| InChIKey | DGHPRSBGBCHKAR-UHFFFAOYSA-N |
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| XLogP | 7.04 |
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| TPSA | 71.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.52 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone?
The IUPAC name of [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone (CID 171636228) is [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone?
The canonical SMILES for [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone is Cc1sc(C(=O)c2cncnc2Cl)cc1Cc1cc(Cl)ccc1CCNP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone?
The InChIKey is DGHPRSBGBCHKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N3O2PS/c1-21-23(18-29(40-21)30(37)28-19-34-20-35-31(28)33)16-24-17-25(32)13-12-22(24)14-15-36-39(38,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-13,17-20H,14-16H2,1H3,(H,36,38).
What are the key properties of [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone?
[4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone has a molecular weight of 606.52 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone is sourced from PubChem (CID 171636228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).