[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C20H23N5O3 — CID 7459513

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C20H23N5O3/c1-10-7-11(2)16(12(3)8-10)22-18(26)15(6)28-19(27)17-23-20-21-13(4)9-14(5)25(20)24-17/h7-9,15H,1-6H3,(H,22,26)/t15-/m0/s1
InChIKeyCMHJECHYUKGMQO-HNNXBMFYSA-N
MW381.44 g/mol
LogP2.85
Rot. Bonds4

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7459513) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7459513
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C20H23N5O3/c1-10-7-11(2)16(12(3)8-10)22-18(26)15(6)28-19(27)17-23-20-21-13(4)9-14(5)25(20)24-17/h7-9,15H,1-6H3,(H,22,26)/t15-/m0/s1
InChIKeyCMHJECHYUKGMQO-HNNXBMFYSA-N
XLogP2.85
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

[(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
[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
[(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
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26931332
[(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
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408025
[(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
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459441
[1-(N-methylanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18076527
(2,4-dimethylphenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 31303371
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862867
(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18122343

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(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) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is CMHJECHYUKGMQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-10-7-11(2)16(12(3)8-10)22-18(26)15(6)28-19(27)17-23-20-21-13(4)9-14(5)25(20)24-17/h7-9,15H,1-6H3,(H,22,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7459513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).