About 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 66581407) has the molecular formula C22H21ClF4N6O2
and a molecular weight of 512.90 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 66581407 |
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| Molecular Formula | C22H21ClF4N6O2 |
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| Molecular Weight | 512.90 g/mol |
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| Exact Mass | 512.14 |
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| IUPAC Name | 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea |
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| SMILES | NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)[nH]c2=O)cc1F |
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| InChI | InChI=1S/C22H21ClF4N6O2/c23-16-9-14(22(25,26)27)4-5-18(16)31-21(35)33-20-30-11-15(19(34)32-20)12-2-3-13(17(24)8-12)10-29-7-1-6-28/h2-5,8-9,11,29H,1,6-7,10,28H2,(H3,30,31,32,33,34,35) |
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| InChIKey | MAPVFCYMMNERIK-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 124.93 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.90 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
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-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (CID 66581407) is 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is NCCCNCc1ccc(-c2cnc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)[nH]c2=O)cc1F.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is MAPVFCYMMNERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N6O2/c23-16-9-14(22(25,26)27)4-5-18(16)31-21(35)33-20-30-11-15(19(34)32-20)12-2-3-13(17(24)8-12)10-29-7-1-6-28/h2-5,8-9,11,29H,1,6-7,10,28H2,(H3,30,31,32,33,34,35).
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 512.90 g/mol, XLogP of 4.33, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66581407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).