About 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea
1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea (PubChem CID 52919025) has the molecular formula C23H23F5N6O3
and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea.
Molecular Properties
| Compound Name | 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea |
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| PubChem CID | 52919025 |
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| Molecular Formula | C23H23F5N6O3 |
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| Molecular Weight | 526.47 g/mol |
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| Exact Mass | 526.18 |
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| IUPAC Name | 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea |
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| SMILES | NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccc(OC(F)F)cc3)[nH]c2=O)cc1C(F)(F)F |
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| InChI | InChI=1S/C23H23F5N6O3/c24-20(25)37-16-6-4-15(5-7-16)32-22(36)34-21-31-12-17(19(35)33-21)13-2-3-14(11-30-9-1-8-29)18(10-13)23(26,27)28/h2-7,10,12,20,30H,1,8-9,11,29H2,(H3,31,32,33,34,35,36) |
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| InChIKey | KNDWQALKHDVTMY-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 134.16 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.47 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea (CID 52919025) is 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea is NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccc(OC(F)F)cc3)[nH]c2=O)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea?
The InChIKey is KNDWQALKHDVTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N6O3/c24-20(25)37-16-6-4-15(5-7-16)32-22(36)34-21-31-12-17(19(35)33-21)13-2-3-14(11-30-9-1-8-29)18(10-13)23(26,27)28/h2-7,10,12,20,30H,1,8-9,11,29H2,(H3,31,32,33,34,35,36).
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea?
1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea has a molecular weight of 526.47 g/mol, XLogP of 4.14, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea is sourced from PubChem (CID 52919025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).