About [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate
[(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate (PubChem CID 171429023) has the molecular formula C29H30F3N5O5
and a molecular weight of 585.58 g/mol. Its IUPAC name is [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate.
Molecular Properties
| Compound Name | [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate |
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| PubChem CID | 171429023 |
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| Molecular Formula | C29H30F3N5O5 |
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| Molecular Weight | 585.58 g/mol |
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| Exact Mass | 585.22 |
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| IUPAC Name | [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate |
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| SMILES | COC(=O)OC/C=C/CN(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1Nc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C29H30F3N5O5/c1-40-28(39)42-16-6-5-13-37(20-21-7-3-2-4-8-21)26(38)24-19-33-27(36-14-17-41-18-15-36)35-25(24)34-23-11-9-22(10-12-23)29(30,31)32/h2-12,19H,13-18,20H2,1H3,(H,33,34,35)/b6-5+ |
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| InChIKey | RCOJMXLNHPLMSR-AATRIKPKSA-N |
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| XLogP | 5.06 |
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| TPSA | 106.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.58 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate?
The IUPAC name of [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate (CID 171429023) is [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate is COC(=O)OC/C=C/CN(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate?
The InChIKey is RCOJMXLNHPLMSR-AATRIKPKSA-N. The full InChI is InChI=1S/C29H30F3N5O5/c1-40-28(39)42-16-6-5-13-37(20-21-7-3-2-4-8-21)26(38)24-19-33-27(36-14-17-41-18-15-36)35-25(24)34-23-11-9-22(10-12-23)29(30,31)32/h2-12,19H,13-18,20H2,1H3,(H,33,34,35)/b6-5+.
What are the key properties of [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate?
[(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate has a molecular weight of 585.58 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[benzyl-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carbonyl]amino]but-2-enyl] methyl carbonate is sourced from PubChem (CID 171429023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).