[1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C19H20N4O3 — CID 18076021

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C19H20N4O3/c1-5-14-6-8-15(9-7-14)16(24)13(4)26-18(25)17-21-19-20-11(2)10-12(3)23(19)22-17/h6-10,13H,5H2,1-4H3
InChIKeyRDFYGCWMVRUCHX-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.73
Rot. Bonds5

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 18076021) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID18076021
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C19H20N4O3/c1-5-14-6-8-15(9-7-14)16(24)13(4)26-18(25)17-21-19-20-11(2)10-12(3)23(19)22-17/h6-10,13H,5H2,1-4H3
InChIKeyRDFYGCWMVRUCHX-UHFFFAOYSA-N
XLogP2.73
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 18076021) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCc1ccc(C(=O)C(C)OC(=O)c2nc3nc(C)cc(C)n3n2)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is RDFYGCWMVRUCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-5-14-6-8-15(9-7-14)16(24)13(4)26-18(25)17-21-19-20-11(2)10-12(3)23(19)22-17/h6-10,13H,5H2,1-4H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 18076021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).