ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

C16H17N5O2 — CID 5308692

IUPACethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12
InChIInChI=1S/C16H17N5O2/c1-4-23-15(22)12-7-5-6-8-13(12)19-14-9-10(2)17-16-18-11(3)20-21(14)16/h5-9,19H,4H2,1-3H3
InChIKeyYQPNCKRVCLIZLL-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (PubChem CID 5308692) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
PubChem CID5308692
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Nameethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12
InChIInChI=1S/C16H17N5O2/c1-4-23-15(22)12-7-5-6-8-13(12)19-14-9-10(2)17-16-18-11(3)20-21(14)16/h5-9,19H,4H2,1-3H3
InChIKeyYQPNCKRVCLIZLL-UHFFFAOYSA-N
XLogP2.66
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The IUPAC name of ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (CID 5308692) is ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12.
What is the InChIKey of ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The InChIKey is YQPNCKRVCLIZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-4-23-15(22)12-7-5-6-8-13(12)19-14-9-10(2)17-16-18-11(3)20-21(14)16/h5-9,19H,4H2,1-3H3.
What are the key properties of ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate has a molecular weight of 311.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is sourced from PubChem (CID 5308692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).