About carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium
carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium (PubChem CID 159765547) has the molecular formula C31H36ClF2N6Pd-
and a molecular weight of 672.54 g/mol. Its IUPAC name is carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium.
Molecular Properties
| Compound Name | carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium |
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| PubChem CID | 159765547 |
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| Molecular Formula | C31H36ClF2N6Pd- |
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| Molecular Weight | 672.54 g/mol |
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| Exact Mass | 671.17 |
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| IUPAC Name | carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium |
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| SMILES | Fc1cccc(Cc2c(Cl)ncnc2N2CCCC2)c1.Fc1cccc(Cc2cncnc2N2CCCC2)c1.[CH3-].[H][H].[Pd] |
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| InChI | InChI=1S/C15H15ClFN3.C15H16FN3.CH3.Pd.H2/c16-14-13(9-11-4-3-5-12(17)8-11)15(19-10-18-14)20-6-1-2-7-20;16-14-5-3-4-12(9-14)8-13-10-17-11-18-15(13)19-6-1-2-7-19;;;/h3-5,8,10H,1-2,6-7,9H2;3-5,9-11H,1-2,6-8H2;1H3;;1H/q;;-1;; |
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| InChIKey | HHVMYRSKBMSROL-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 58.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.54 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium with MolForge
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Frequently Asked Questions
What is the IUPAC name of carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium?
The IUPAC name of carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium (CID 159765547) is carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium.
What is the SMILES notation for carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium?
The canonical SMILES for carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium is Fc1cccc(Cc2c(Cl)ncnc2N2CCCC2)c1.Fc1cccc(Cc2cncnc2N2CCCC2)c1.[CH3-].[H][H].[Pd].
What is the InChIKey of carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium?
The InChIKey is HHVMYRSKBMSROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3.C15H16FN3.CH3.Pd.H2/c16-14-13(9-11-4-3-5-12(17)8-11)15(19-10-18-14)20-6-1-2-7-20;16-14-5-3-4-12(9-14)8-13-10-17-11-18-15(13)19-6-1-2-7-19;;;/h3-5,8,10H,1-2,6-7,9H2;3-5,9-11H,1-2,6-8H2;1H3;;1H/q;;-1;;.
What are the key properties of carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium?
carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium has a molecular weight of 672.54 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine;5-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrimidine;molecular hydrogen;palladium is sourced from PubChem (CID 159765547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).