[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C20H23N5O3 — CID 9307737

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(C)nc3ncnn3c2C)c(C)c1
InChIInChI=1S/C20H23N5O3/c1-11-6-7-17(12(2)8-11)24-19(27)15(5)28-18(26)9-16-13(3)23-20-21-10-22-25(20)14(16)4/h6-8,10,15H,9H2,1-5H3,(H,24,27)/t15-/m0/s1
InChIKeyDCBKLHPJCARWCA-HNNXBMFYSA-N
MW381.44 g/mol
LogP2.47
Rot. Bonds5

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 9307737) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID9307737
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(C)nc3ncnn3c2C)c(C)c1
InChIInChI=1S/C20H23N5O3/c1-11-6-7-17(12(2)8-11)24-19(27)15(5)28-18(26)9-16-13(3)23-20-21-10-22-25(20)14(16)4/h6-8,10,15H,9H2,1-5H3,(H,24,27)/t15-/m0/s1
InChIKeyDCBKLHPJCARWCA-HNNXBMFYSA-N
XLogP2.47
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307732
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307712
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819370
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819437
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307802
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307747
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819124
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819064
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819389
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307784
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307772
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 55417635

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 9307737) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(C)nc3ncnn3c2C)c(C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is DCBKLHPJCARWCA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-11-6-7-17(12(2)8-11)24-19(27)15(5)28-18(26)9-16-13(3)23-20-21-10-22-25(20)14(16)4/h6-8,10,15H,9H2,1-5H3,(H,24,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 381.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 9307737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).