About tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate (PubChem CID 143878778) has the molecular formula C30H30Cl2N4O3S
and a molecular weight of 597.57 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate |
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| PubChem CID | 143878778 |
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| Molecular Formula | C30H30Cl2N4O3S |
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| Molecular Weight | 597.57 g/mol |
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| Exact Mass | 596.14 |
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| IUPAC Name | tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate |
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| SMILES | CC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(-c3cnc(N4CCOCC4)nc3)cccc12 |
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| InChI | InChI=1S/C30H30Cl2N4O3S/c1-30(2,3)39-28(37)19-36(40-23-15-21(31)14-22(32)16-23)27-9-5-7-25-24(6-4-8-26(25)27)20-17-33-29(34-18-20)35-10-12-38-13-11-35/h4-9,14-18H,10-13,19H2,1-3H3 |
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| InChIKey | GVSKTLHATYYWQF-UHFFFAOYSA-N |
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| XLogP | 7.30 |
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| TPSA | 67.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 597.57 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate (CID 143878778) is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate is CC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(-c3cnc(N4CCOCC4)nc3)cccc12.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate?
The InChIKey is GVSKTLHATYYWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O3S/c1-30(2,3)39-28(37)19-36(40-23-15-21(31)14-22(32)16-23)27-9-5-7-25-24(6-4-8-26(25)27)20-17-33-29(34-18-20)35-10-12-38-13-11-35/h4-9,14-18H,10-13,19H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate has a molecular weight of 597.57 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 143878778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).