butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate

C15H20F3N3O3 — CID 22295213

IUPACbutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(C)N(C(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C15H20F3N3O3/c1-5-6-7-24-12(22)11(4)21(13(23)15(16,17)18)14-19-9(2)8-10(3)20-14/h8,11H,5-7H2,1-4H3
InChIKeyVNHCKSNTKWXXOY-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.72
Rot. Bonds6

About butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate

butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 22295213) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID22295213
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Namebutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(C)N(C(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C15H20F3N3O3/c1-5-6-7-24-12(22)11(4)21(13(23)15(16,17)18)14-19-9(2)8-10(3)20-14/h8,11H,5-7H2,1-4H3
InChIKeyVNHCKSNTKWXXOY-UHFFFAOYSA-N
XLogP2.72
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate (CID 22295213) is butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)C(C)N(C(=O)C(F)(F)F)c1nc(C)cc(C)n1.
What is the InChIKey of butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is VNHCKSNTKWXXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-5-6-7-24-12(22)11(4)21(13(23)15(16,17)18)14-19-9(2)8-10(3)20-14/h8,11H,5-7H2,1-4H3.
What are the key properties of butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 347.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 22295213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).