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

C16H15N5O4 — CID 5308000

IUPACdimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2cc(C)nc3ncnn23)cc(C(=O)OC)c1
InChIInChI=1S/C16H15N5O4/c1-9-4-13(21-16(19-9)17-8-18-21)20-12-6-10(14(22)24-2)5-11(7-12)15(23)25-3/h4-8,20H,1-3H3
InChIKeyOTFGZSJMWUGSAI-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.75
Rot. Bonds4

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

dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 5308000) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate
PubChem CID5308000
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Namedimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2cc(C)nc3ncnn23)cc(C(=O)OC)c1
InChIInChI=1S/C16H15N5O4/c1-9-4-13(21-16(19-9)17-8-18-21)20-12-6-10(14(22)24-2)5-11(7-12)15(23)25-3/h4-8,20H,1-3H3
InChIKeyOTFGZSJMWUGSAI-UHFFFAOYSA-N
XLogP1.75
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate (CID 5308000) is dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2cc(C)nc3ncnn23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is OTFGZSJMWUGSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-9-4-13(21-16(19-9)17-8-18-21)20-12-6-10(14(22)24-2)5-11(7-12)15(23)25-3/h4-8,20H,1-3H3.
What are the key properties of dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 341.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 5308000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).