About 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (PubChem CID 163662964) has the molecular formula C24H25Cl2N5O2
and a molecular weight of 486.40 g/mol. Its IUPAC name is 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile |
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| PubChem CID | 163662964 |
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| Molecular Formula | C24H25Cl2N5O2 |
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| Molecular Weight | 486.40 g/mol |
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| Exact Mass | 485.14 |
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| IUPAC Name | 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile |
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| SMILES | CC(C)(c1ccc(OCc2cc(CN)nc(N)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C24H25Cl2N5O2/c1-24(2,17-9-15(12-27)22(21(26)10-17)32-8-7-25)16-3-5-20(6-4-16)33-14-19-11-18(13-28)30-23(29)31-19/h3-6,9-11H,7-8,13-14,28H2,1-2H3,(H2,29,30,31) |
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| InChIKey | IVYNPOCOZFWHME-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 120.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.40 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The IUPAC name of 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (CID 163662964) is 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is CC(C)(c1ccc(OCc2cc(CN)nc(N)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The InChIKey is IVYNPOCOZFWHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2/c1-24(2,17-9-15(12-27)22(21(26)10-17)32-8-7-25)16-3-5-20(6-4-16)33-14-19-11-18(13-28)30-23(29)31-19/h3-6,9-11H,7-8,13-14,28H2,1-2H3,(H2,29,30,31).
What are the key properties of 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile has a molecular weight of 486.40 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is sourced from PubChem (CID 163662964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).