methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate

C15H19ClF3N3O4 — CID 18700280

IUPACmethyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(NC(=O)C(C)Oc1ncnc(C(F)(F)F)c1Cl)C(C)C
InChIInChI=1S/C15H19ClF3N3O4/c1-7(2)14(4,13(24)25-5)22-11(23)8(3)26-12-9(16)10(15(17,18)19)20-6-21-12/h6-8H,1-5H3,(H,22,23)
InChIKeyHSAFWLLWWLPDAO-UHFFFAOYSA-N
MW397.78 g/mol
LogP2.62
Rot. Bonds6

About methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate

methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate (PubChem CID 18700280) has the molecular formula C15H19ClF3N3O4 and a molecular weight of 397.78 g/mol. Its IUPAC name is methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate
PubChem CID18700280
Molecular FormulaC15H19ClF3N3O4
Molecular Weight397.78 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(NC(=O)C(C)Oc1ncnc(C(F)(F)F)c1Cl)C(C)C
InChIInChI=1S/C15H19ClF3N3O4/c1-7(2)14(4,13(24)25-5)22-11(23)8(3)26-12-9(16)10(15(17,18)19)20-6-21-12/h6-8H,1-5H3,(H,22,23)
InChIKeyHSAFWLLWWLPDAO-UHFFFAOYSA-N
XLogP2.62
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate 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 methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate?
The IUPAC name of methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate (CID 18700280) is methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate is COC(=O)C(C)(NC(=O)C(C)Oc1ncnc(C(F)(F)F)c1Cl)C(C)C.
What is the InChIKey of methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate?
The InChIKey is HSAFWLLWWLPDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O4/c1-7(2)14(4,13(24)25-5)22-11(23)8(3)26-12-9(16)10(15(17,18)19)20-6-21-12/h6-8H,1-5H3,(H,22,23).
What are the key properties of methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate?
methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate has a molecular weight of 397.78 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoylamino]-2,3-dimethylbutanoate is sourced from PubChem (CID 18700280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).