[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C20H22N4O3 — CID 24687008

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OC(C)C(=O)c3cc(C)c(C)cc3C)nc2n1
InChIInChI=1S/C20H22N4O3/c1-10-7-12(3)16(8-11(10)2)17(25)15(6)27-19(26)18-22-20-21-13(4)9-14(5)24(20)23-18/h7-9,15H,1-6H3
InChIKeyYYLFTRFVXHEDKD-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.09
Rot. Bonds4

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 24687008) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID24687008
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OC(C)C(=O)c3cc(C)c(C)cc3C)nc2n1
InChIInChI=1S/C20H22N4O3/c1-10-7-12(3)16(8-11(10)2)17(25)15(6)27-19(26)18-22-20-21-13(4)9-14(5)24(20)23-18/h7-9,15H,1-6H3
InChIKeyYYLFTRFVXHEDKD-UHFFFAOYSA-N
XLogP3.09
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408025
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459441
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459513
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 25482455
[1-(N-methylanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18076527
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 35839797
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459451
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26931332
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459463
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29247291
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408078
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459456

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 24687008) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OC(C)C(=O)c3cc(C)c(C)cc3C)nc2n1.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YYLFTRFVXHEDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-10-7-12(3)16(8-11(10)2)17(25)15(6)27-19(26)18-22-20-21-13(4)9-14(5)24(20)23-18/h7-9,15H,1-6H3.
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 24687008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).