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

C17H17N5O3 — CID 2088492

IUPACethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H17N5O3/c1-4-25-16(24)12-7-5-6-8-13(12)19-15(23)14-20-17-18-10(2)9-11(3)22(17)21-14/h5-9H,4H2,1-3H3,(H,19,23)
InChIKeyDMXKCHLNBLBDLO-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.17
Rot. Bonds4

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

ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate (PubChem CID 2088492) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
PubChem CID2088492
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Nameethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H17N5O3/c1-4-25-16(24)12-7-5-6-8-13(12)19-15(23)14-20-17-18-10(2)9-11(3)22(17)21-14/h5-9H,4H2,1-3H3,(H,19,23)
InChIKeyDMXKCHLNBLBDLO-UHFFFAOYSA-N
XLogP2.17
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)benzoate
CID 1093900
Ethyl 4-(3-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)benzoate
CID 16012630
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
Methyl 2-{[(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 2235559
Methyl 2-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 2243291
Propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
CID 2477717
Methyl 2-({[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)benzoate
CID 2980952
Ethyl 3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3240080
Ethyl 4-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3242774
Methyl 2-[(2,5-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308141
Ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate (CID 2088492) is ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The InChIKey is DMXKCHLNBLBDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-4-25-16(24)12-7-5-6-8-13(12)19-15(23)14-20-17-18-10(2)9-11(3)22(17)21-14/h5-9H,4H2,1-3H3,(H,19,23).
What are the key properties of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate has a molecular weight of 339.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 2088492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).