methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate

C17H25N5O3 — CID 20863633

IUPACmethyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)C(C)C
InChIInChI=1S/C17H25N5O3/c1-9(2)15(16(24)25-6)20-14(23)8-7-13-10(3)18-17-19-12(5)21-22(17)11(13)4/h9,15H,7-8H2,1-6H3,(H,20,23)
InChIKeySUGOCLILBGROFN-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.30
Rot. Bonds6

About methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate

methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate (PubChem CID 20863633) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate
PubChem CID20863633
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Namemethyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)C(C)C
InChIInChI=1S/C17H25N5O3/c1-9(2)15(16(24)25-6)20-14(23)8-7-13-10(3)18-17-19-12(5)21-22(17)11(13)4/h9,15H,7-8H2,1-6H3,(H,20,23)
InChIKeySUGOCLILBGROFN-UHFFFAOYSA-N
XLogP1.30
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]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 methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate (CID 20863633) is methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate is COC(=O)C(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate?
The InChIKey is SUGOCLILBGROFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-9(2)15(16(24)25-6)20-14(23)8-7-13-10(3)18-17-19-12(5)21-22(17)11(13)4/h9,15H,7-8H2,1-6H3,(H,20,23).
What are the key properties of methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate?
methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate has a molecular weight of 347.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]butanoate is sourced from PubChem (CID 20863633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).