About 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol
2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol (PubChem CID 174000978) has the molecular formula C35H32ClN5O2S
and a molecular weight of 622.19 g/mol. Its IUPAC name is 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol.
Molecular Properties
| Compound Name | 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol |
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| PubChem CID | 174000978 |
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| Molecular Formula | C35H32ClN5O2S |
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| Molecular Weight | 622.19 g/mol |
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| Exact Mass | 621.20 |
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| IUPAC Name | 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol |
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| SMILES | CC(C)(O)c1ccc(Oc2cc(Cl)nc(NSC(=CN)/C=N/C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1 |
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| InChI | InChI=1S/C35H32ClN5O2S/c1-34(2,42)25-18-20-29(21-19-25)43-32-22-31(36)39-33(40-32)41-44-30(23-37)24-38-35(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24,42H,37H2,1-2H3,(H,39,40,41)/b30-23?,38-24+ |
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| InChIKey | XTTHFLNXDQUZQI-AFZGBVLXSA-N |
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| XLogP | 8.07 |
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| TPSA | 105.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.19 |
| LogP ≤ 5 | 8.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol?
The IUPAC name of 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol (CID 174000978) is 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol?
The canonical SMILES for 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol is CC(C)(O)c1ccc(Oc2cc(Cl)nc(NSC(=CN)/C=N/C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol?
The InChIKey is XTTHFLNXDQUZQI-AFZGBVLXSA-N. The full InChI is InChI=1S/C35H32ClN5O2S/c1-34(2,42)25-18-20-29(21-19-25)43-32-22-31(36)39-33(40-32)41-44-30(23-37)24-38-35(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-24,42H,37H2,1-2H3,(H,39,40,41)/b30-23?,38-24+.
What are the key properties of 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol?
2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol has a molecular weight of 622.19 g/mol, XLogP of 8.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol is sourced from PubChem (CID 174000978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).