About 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine
4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine (PubChem CID 11249701) has the molecular formula C30H32N6O4
and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine |
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| PubChem CID | 11249701 |
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| Molecular Formula | C30H32N6O4 |
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| Molecular Weight | 540.62 g/mol |
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| Exact Mass | 540.25 |
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| IUPAC Name | 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine |
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| SMILES | COc1cc(Nc2nccc(-n3c(Oc4ccccc4OC)nc4ccccc43)n2)ccc1OCCNC(C)C |
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| InChI | InChI=1S/C30H32N6O4/c1-20(2)31-17-18-39-25-14-13-21(19-27(25)38-4)33-29-32-16-15-28(35-29)36-23-10-6-5-9-22(23)34-30(36)40-26-12-8-7-11-24(26)37-3/h5-16,19-20,31H,17-18H2,1-4H3,(H,32,33,35) |
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| InChIKey | WEVAVUQFOKMANC-UHFFFAOYSA-N |
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| XLogP | 5.75 |
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| TPSA | 104.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.62 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine (CID 11249701) is 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine is COc1cc(Nc2nccc(-n3c(Oc4ccccc4OC)nc4ccccc43)n2)ccc1OCCNC(C)C.
What is the InChIKey of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine?
The InChIKey is WEVAVUQFOKMANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-20(2)31-17-18-39-25-14-13-21(19-27(25)38-4)33-29-32-16-15-28(35-29)36-23-10-6-5-9-22(23)34-30(36)40-26-12-8-7-11-24(26)37-3/h5-16,19-20,31H,17-18H2,1-4H3,(H,32,33,35).
What are the key properties of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine?
4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine has a molecular weight of 540.62 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 11249701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).