[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H18N6O3 — CID 43065195

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cnc2ncnn12
InChIInChI=1S/C19H18N6O3/c1-2-16-15(11-21-19-22-13-23-25(16)19)18(27)28-12-17(26)24(10-6-9-20)14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,10,12H2,1H3
InChIKeyHZJNVCRJHVDDBZ-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.79
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 43065195) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID43065195
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cnc2ncnn12
InChIInChI=1S/C19H18N6O3/c1-2-16-15(11-21-19-22-13-23-25(16)19)18(27)28-12-17(26)24(10-6-9-20)14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,10,12H2,1H3
InChIKeyHZJNVCRJHVDDBZ-UHFFFAOYSA-N
XLogP1.79
TPSA113.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985763
naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403707
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 26179674
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 4803119
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 43065195) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cnc2ncnn12.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HZJNVCRJHVDDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-2-16-15(11-21-19-22-13-23-25(16)19)18(27)28-12-17(26)24(10-6-9-20)14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,10,12H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 43065195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).