About N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine
N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 164609548) has the molecular formula C29H26ClN5O
and a molecular weight of 496.01 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine.
Molecular Properties
| Compound Name | N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine |
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| PubChem CID | 164609548 |
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| Molecular Formula | C29H26ClN5O |
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| Molecular Weight | 496.01 g/mol |
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| Exact Mass | 495.18 |
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| IUPAC Name | N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine |
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| SMILES | COc1ccc(-c2cc(-c3ccc(C)cc3)nc(NCCNc3ccnc4cc(Cl)ccc34)n2)cc1 |
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| InChI | InChI=1S/C29H26ClN5O/c1-19-3-5-20(6-4-19)26-18-27(21-7-10-23(36-2)11-8-21)35-29(34-26)33-16-15-32-25-13-14-31-28-17-22(30)9-12-24(25)28/h3-14,17-18H,15-16H2,1-2H3,(H,31,32)(H,33,34,35) |
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| InChIKey | WLWLDXDNVTVECQ-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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| TPSA | 71.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.01 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine (CID 164609548) is N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(NCCNc3ccnc4cc(Cl)ccc34)n2)cc1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is WLWLDXDNVTVECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O/c1-19-3-5-20(6-4-19)26-18-27(21-7-10-23(36-2)11-8-21)35-29(34-26)33-16-15-32-25-13-14-31-28-17-22(30)9-12-24(25)28/h3-14,17-18H,15-16H2,1-2H3,(H,31,32)(H,33,34,35).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine?
N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 496.01 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 164609548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).