About 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine
2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine (PubChem CID 159030432) has the molecular formula C31H38Cl2N8O
and a molecular weight of 609.61 g/mol. Its IUPAC name is 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine.
Molecular Properties
| Compound Name | 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine |
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| PubChem CID | 159030432 |
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| Molecular Formula | C31H38Cl2N8O |
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| Molecular Weight | 609.61 g/mol |
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| Exact Mass | 608.25 |
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| IUPAC Name | 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine |
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| SMILES | C.Clc1ncc(CN2CCNC(c3ccccc3)C2)cn1.O=Cc1cnc(Cl)nc1.c1ccc(C2CNCCN2)cc1 |
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| InChI | InChI=1S/C15H17ClN4.C10H14N2.C5H3ClN2O.CH4/c16-15-18-8-12(9-19-15)10-20-7-6-17-14(11-20)13-4-2-1-3-5-13;1-2-4-9(5-3-1)10-8-11-6-7-12-10;6-5-7-1-4(3-9)2-8-5;/h1-5,8-9,14,17H,6-7,10-11H2;1-5,10-12H,6-8H2;1-3H;1H4 |
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| InChIKey | JUUXKSZHVUCXCV-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 107.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 609.61 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine?
The IUPAC name of 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine (CID 159030432) is 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine.
What is the SMILES notation for 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine?
The canonical SMILES for 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine is C.Clc1ncc(CN2CCNC(c3ccccc3)C2)cn1.O=Cc1cnc(Cl)nc1.c1ccc(C2CNCCN2)cc1.
What is the InChIKey of 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine?
The InChIKey is JUUXKSZHVUCXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4.C10H14N2.C5H3ClN2O.CH4/c16-15-18-8-12(9-19-15)10-20-7-6-17-14(11-20)13-4-2-1-3-5-13;1-2-4-9(5-3-1)10-8-11-6-7-12-10;6-5-7-1-4(3-9)2-8-5;/h1-5,8-9,14,17H,6-7,10-11H2;1-5,10-12H,6-8H2;1-3H;1H4.
What are the key properties of 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine?
2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine has a molecular weight of 609.61 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;2-chloropyrimidine-5-carbaldehyde;methane;2-phenylpiperazine is sourced from PubChem (CID 159030432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).