[2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H17N5O3 — CID 7043540

IUPAC[2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccccc3)nc2n1
InChIInChI=1S/C17H17N5O3/c1-11-8-12(2)22-17(19-11)20-15(21-22)16(24)25-10-14(23)18-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,18,23)
InChIKeyCUVBRMXIPBLKKN-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.21
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7043540) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7043540
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name[2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccccc3)nc2n1
InChIInChI=1S/C17H17N5O3/c1-11-8-12(2)22-17(19-11)20-15(21-22)16(24)25-10-14(23)18-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,18,23)
InChIKeyCUVBRMXIPBLKKN-UHFFFAOYSA-N
XLogP1.21
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7043540) is [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccccc3)nc2n1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is CUVBRMXIPBLKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11-8-12(2)22-17(19-11)20-15(21-22)16(24)25-10-14(23)18-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,18,23).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7043540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).