About 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine
4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine (PubChem CID 157256032) has the molecular formula C23H17Cl2F2N9O2
and a molecular weight of 560.35 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine.
Molecular Properties
| Compound Name | 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine |
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| PubChem CID | 157256032 |
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| Molecular Formula | C23H17Cl2F2N9O2 |
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| Molecular Weight | 560.35 g/mol |
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| Exact Mass | 559.09 |
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| IUPAC Name | 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine |
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| SMILES | COc1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ncn1.COc1cc(-c2c(N)ccc(Cl)c2F)ncn1 |
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| InChI | InChI=1S/C12H8ClFN6O.C11H9ClFN3O/c1-21-10-4-8(15-5-16-10)11-9(20-6-17-18-19-20)3-2-7(13)12(11)14;1-17-9-4-8(15-5-16-9)10-7(14)3-2-6(12)11(10)13/h2-6H,1H3;2-5H,14H2,1H3 |
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| InChIKey | AWXCVMVAEDADJC-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 139.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.35 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine?
The IUPAC name of 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine (CID 157256032) is 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine?
The canonical SMILES for 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine is COc1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ncn1.COc1cc(-c2c(N)ccc(Cl)c2F)ncn1.
What is the InChIKey of 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine?
The InChIKey is AWXCVMVAEDADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN6O.C11H9ClFN3O/c1-21-10-4-8(15-5-16-10)11-9(20-6-17-18-19-20)3-2-7(13)12(11)14;1-17-9-4-8(15-5-16-9)10-7(14)3-2-6(12)11(10)13/h2-6H,1H3;2-5H,14H2,1H3.
What are the key properties of 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine?
4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine has a molecular weight of 560.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-(6-methoxypyrimidin-4-yl)aniline;4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-methoxypyrimidine is sourced from PubChem (CID 157256032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).