About N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 155516634) has the molecular formula C22H21Cl2N5S
and a molecular weight of 458.42 g/mol. Its IUPAC name is N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.
Molecular Properties
| Compound Name | N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine |
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| PubChem CID | 155516634 |
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| Molecular Formula | C22H21Cl2N5S |
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| Molecular Weight | 458.42 g/mol |
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| Exact Mass | 457.09 |
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| IUPAC Name | N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine |
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| SMILES | Cc1cc(Cl)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)n1 |
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| InChI | InChI=1S/C22H21Cl2N5S/c1-15-12-21(24)28-22(27-15)29(14-17-4-2-11-30-17)10-3-8-25-19-7-9-26-20-13-16(23)5-6-18(19)20/h2,4-7,9,11-13H,3,8,10,14H2,1H3,(H,25,26) |
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| InChIKey | CYELDXSBTOCDGM-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 53.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 458.42 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 1 |
| 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'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 155516634) is N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is Cc1cc(Cl)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)n1.
What is the InChIKey of N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The InChIKey is CYELDXSBTOCDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5S/c1-15-12-21(24)28-22(27-15)29(14-17-4-2-11-30-17)10-3-8-25-19-7-9-26-20-13-16(23)5-6-18(19)20/h2,4-7,9,11-13H,3,8,10,14H2,1H3,(H,25,26).
What are the key properties of N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 458.42 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155516634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).