[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C21H23N5O4 — CID 55367068

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIInChI=1S/C21H23N5O4/c1-12-18(13(2)26-21(24-12)22-11-23-26)9-10-19(28)30-15(4)20(29)25-17-7-5-16(6-8-17)14(3)27/h5-8,11,15H,9-10H2,1-4H3,(H,25,29)
InChIKeyXJYKRWUKUGZNRJ-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.45
Rot. Bonds7

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 55367068) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID55367068
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIInChI=1S/C21H23N5O4/c1-12-18(13(2)26-21(24-12)22-11-23-26)9-10-19(28)30-15(4)20(29)25-17-7-5-16(6-8-17)14(3)27/h5-8,11,15H,9-10H2,1-4H3,(H,25,29)
InChIKeyXJYKRWUKUGZNRJ-UHFFFAOYSA-N
XLogP2.45
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8960254
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8960230
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55423605
[(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
[(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
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367252
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367088
N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide
CID 46541559
[(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
[(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-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819370
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 55367068) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)CCc2c(C)nc3ncnn3c2C)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is XJYKRWUKUGZNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12-18(13(2)26-21(24-12)22-11-23-26)9-10-19(28)30-15(4)20(29)25-17-7-5-16(6-8-17)14(3)27/h5-8,11,15H,9-10H2,1-4H3,(H,25,29).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 409.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 55367068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).