About (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
(NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine (PubChem CID 11582022) has the molecular formula C21H21FN4O3
and a molecular weight of 396.42 g/mol. Its IUPAC name is (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine.
Molecular Properties
| Compound Name | (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine |
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| PubChem CID | 11582022 |
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| Molecular Formula | C21H21FN4O3 |
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| Molecular Weight | 396.42 g/mol |
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| Exact Mass | 396.16 |
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| IUPAC Name | (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine |
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| SMILES | COc1ccc(CCNc2cc(-c3ccc(F)c(/C=N/O)c3)nc(OC)n2)cc1 |
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| InChI | InChI=1S/C21H21FN4O3/c1-28-17-6-3-14(4-7-17)9-10-23-20-12-19(25-21(26-20)29-2)15-5-8-18(22)16(11-15)13-24-27/h3-8,11-13,27H,9-10H2,1-2H3,(H,23,25,26)/b24-13+ |
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| InChIKey | PZWGBZLUHRRULA-ZMOGYAJESA-N |
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| XLogP | 3.76 |
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| TPSA | 88.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 396.42 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine (CID 11582022) is (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine is COc1ccc(CCNc2cc(-c3ccc(F)c(/C=N/O)c3)nc(OC)n2)cc1.
What is the InChIKey of (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine?
The InChIKey is PZWGBZLUHRRULA-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-28-17-6-3-14(4-7-17)9-10-23-20-12-19(25-21(26-20)29-2)15-5-8-18(22)16(11-15)13-24-27/h3-8,11-13,27H,9-10H2,1-2H3,(H,23,25,26)/b24-13+.
What are the key properties of (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine has a molecular weight of 396.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 11582022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).