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

C14H18F3N3O3 — CID 22295010

IUPACbutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCOC(=O)CN(C(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C14H18F3N3O3/c1-4-5-6-23-11(21)8-20(12(22)14(15,16)17)13-18-9(2)7-10(3)19-13/h7H,4-6,8H2,1-3H3
InChIKeyYDIDSUZRJZOUPA-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.33
Rot. Bonds6

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

butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 22295010) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID22295010
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Namebutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCOC(=O)CN(C(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C14H18F3N3O3/c1-4-5-6-23-11(21)8-20(12(22)14(15,16)17)13-18-9(2)7-10(3)19-13/h7H,4-6,8H2,1-3H3
InChIKeyYDIDSUZRJZOUPA-UHFFFAOYSA-N
XLogP2.33
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.33
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]acetate?
The IUPAC name of butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate (CID 22295010) is butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate is CCCCOC(=O)CN(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]acetate?
The InChIKey is YDIDSUZRJZOUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-4-5-6-23-11(21)8-20(12(22)14(15,16)17)13-18-9(2)7-10(3)19-13/h7H,4-6,8H2,1-3H3.
What are the key properties of butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate?
butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 333.31 g/mol, XLogP of 2.33, 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]acetate is sourced from PubChem (CID 22295010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).