5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one

C21H28F3N3O — CID 147330615

IUPAC5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one
SMILESCCCCCCCCNc1nc(=O)n(Cc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C21H28F3N3O/c1-3-4-5-6-7-8-13-25-19-16(2)14-27(20(28)26-19)15-17-9-11-18(12-10-17)21(22,23)24/h9-12,14H,3-8,13,15H2,1-2H3,(H,25,26,28)
InChIKeyDBOXZEFXEKIZKL-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.39
Rot. Bonds10

About 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one

5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one (PubChem CID 147330615) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one
PubChem CID147330615
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one
SMILESCCCCCCCCNc1nc(=O)n(Cc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C21H28F3N3O/c1-3-4-5-6-7-8-13-25-19-16(2)14-27(20(28)26-19)15-17-9-11-18(12-10-17)21(22,23)24/h9-12,14H,3-8,13,15H2,1-2H3,(H,25,26,28)
InChIKeyDBOXZEFXEKIZKL-UHFFFAOYSA-N
XLogP5.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one?
The IUPAC name of 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one (CID 147330615) is 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one.
What is the SMILES notation for 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one?
The canonical SMILES for 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one is CCCCCCCCNc1nc(=O)n(Cc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one?
The InChIKey is DBOXZEFXEKIZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O/c1-3-4-5-6-7-8-13-25-19-16(2)14-27(20(28)26-19)15-17-9-11-18(12-10-17)21(22,23)24/h9-12,14H,3-8,13,15H2,1-2H3,(H,25,26,28).
What are the key properties of 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one?
5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one has a molecular weight of 395.47 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one is sourced from PubChem (CID 147330615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).