[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C20H23N5O3 — CID 2472388

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)nn12
InChIInChI=1S/C20H23N5O3/c1-14-10-11-21-19-22-17(23-25(14)19)18(27)28-13-16(26)24(20(2,3)4)12-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3
InChIKeyNFXKUQJNOVYLCZ-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.42
Rot. Bonds5

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2472388) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2472388
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)nn12
InChIInChI=1S/C20H23N5O3/c1-14-10-11-21-19-22-17(23-25(14)19)18(27)28-13-16(26)24(20(2,3)4)12-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3
InChIKeyNFXKUQJNOVYLCZ-UHFFFAOYSA-N
XLogP2.42
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2472388) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)nn12.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NFXKUQJNOVYLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14-10-11-21-19-22-17(23-25(14)19)18(27)28-13-16(26)24(20(2,3)4)12-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2472388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).