dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate

C20H21N5O5 — CID 3235872

IUPACdimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc(C(=O)OC)c1
InChIInChI=1S/C20H21N5O5/c1-11-16(12(2)25-20(23-11)21-10-22-25)5-6-17(26)24-15-8-13(18(27)29-3)7-14(9-15)19(28)30-4/h7-10H,5-6H2,1-4H3,(H,24,26)
InChIKeyLEAJUJFVBLLMCM-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.89
Rot. Bonds6

About dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 3235872) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate
PubChem CID3235872
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Namedimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc(C(=O)OC)c1
InChIInChI=1S/C20H21N5O5/c1-11-16(12(2)25-20(23-11)21-10-22-25)5-6-17(26)24-15-8-13(18(27)29-3)7-14(9-15)19(28)30-4/h7-10H,5-6H2,1-4H3,(H,24,26)
InChIKeyLEAJUJFVBLLMCM-UHFFFAOYSA-N
XLogP1.89
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate (CID 3235872) is dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate?
The InChIKey is LEAJUJFVBLLMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-11-16(12(2)25-20(23-11)21-10-22-25)5-6-17(26)24-15-8-13(18(27)29-3)7-14(9-15)19(28)30-4/h7-10H,5-6H2,1-4H3,(H,24,26).
What are the key properties of dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 411.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3235872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).