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

C19H21N5O3 — CID 2480842

IUPAC[2-[benzyl(propan-2-yl)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)nn12
InChIInChI=1S/C19H21N5O3/c1-13(2)23(11-15-7-5-4-6-8-15)16(25)12-27-18(26)17-21-19-20-10-9-14(3)24(19)22-17/h4-10,13H,11-12H2,1-3H3
InChIKeyLNEIODLLFWMGDG-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.03
Rot. Bonds6

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

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2480842) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2480842
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name[2-[benzyl(propan-2-yl)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)nn12
InChIInChI=1S/C19H21N5O3/c1-13(2)23(11-15-7-5-4-6-8-15)16(25)12-27-18(26)17-21-19-20-10-9-14(3)24(19)22-17/h4-10,13H,11-12H2,1-3H3
InChIKeyLNEIODLLFWMGDG-UHFFFAOYSA-N
XLogP2.03
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo[1,5-a]-1,3,5-triazine, 13-9
CID 42618215
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2472388
Ethyl 1-[3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidine-2-carboxylate
CID 5309110
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazolo[5,4-b]pyridin-1-yl]propyl]carbamate
CID 117877474
Morpholin-4-yl-(5-phenyl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 652430
2-((4-Chloro-2-methylphenyl)amino)-2-oxoethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2480592
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2482519
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 3952630
[2-(4-Butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 5178033
[2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459557
N-benzyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2500883
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4791074

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2480842) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)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)nn12.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is LNEIODLLFWMGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-13(2)23(11-15-7-5-4-6-8-15)16(25)12-27-18(26)17-21-19-20-10-9-14(3)24(19)22-17/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2480842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).