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

C16H22F3N3O3 — CID 22295434

IUPACbutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CC)N(C(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C16H22F3N3O3/c1-5-7-8-25-13(23)12(6-2)22(14(24)16(17,18)19)15-20-10(3)9-11(4)21-15/h9,12H,5-8H2,1-4H3
InChIKeyHAVMISOVOHYSCI-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.11
Rot. Bonds7

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

butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 22295434) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID22295434
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Namebutyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CC)N(C(=O)C(F)(F)F)c1nc(C)cc(C)n1
InChIInChI=1S/C16H22F3N3O3/c1-5-7-8-25-13(23)12(6-2)22(14(24)16(17,18)19)15-20-10(3)9-11(4)21-15/h9,12H,5-8H2,1-4H3
InChIKeyHAVMISOVOHYSCI-UHFFFAOYSA-N
XLogP3.11
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate (CID 22295434) is butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)C(CC)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]butanoate?
The InChIKey is HAVMISOVOHYSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-5-7-8-25-13(23)12(6-2)22(14(24)16(17,18)19)15-20-10(3)9-11(4)21-15/h9,12H,5-8H2,1-4H3.
What are the key properties of butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate?
butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 361.36 g/mol, XLogP of 3.11, 7 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]butanoate is sourced from PubChem (CID 22295434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).