ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate

C21H25N5O3 — CID 3235921

IUPACethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2ncnn2c1C
InChIInChI=1S/C21H25N5O3/c1-4-29-20(28)18(12-16-8-6-5-7-9-16)25-19(27)11-10-17-14(2)24-21-22-13-23-26(21)15(17)3/h5-9,13,18H,4,10-12H2,1-3H3,(H,25,27)
InChIKeyBREWVGFUMPDRJF-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.96
Rot. Bonds8

About ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate

ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 3235921) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
PubChem CID3235921
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2ncnn2c1C
InChIInChI=1S/C21H25N5O3/c1-4-29-20(28)18(12-16-8-6-5-7-9-16)25-19(27)11-10-17-14(2)24-21-22-13-23-26(21)15(17)3/h5-9,13,18H,4,10-12H2,1-3H3,(H,25,27)
InChIKeyBREWVGFUMPDRJF-UHFFFAOYSA-N
XLogP1.96
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 20863535
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-propan-2-ylpropanamide
CID 20863520
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 43026414
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylphenyl)propanamide
CID 9404077
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 18110968
3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
CID 119252587
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3R)-3-phenylbutyl]propanamide
CID 52508735
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenoxyphenyl)propanamide
CID 33251166
N-[1-(3,4-difluorophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 17496460
methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
CID 91640715
N-(1-benzylpiperidin-4-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 7420727
(4-phenylphenyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 51109872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate (CID 3235921) is ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2ncnn2c1C.
What is the InChIKey of ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is BREWVGFUMPDRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-29-20(28)18(12-16-8-6-5-7-9-16)25-19(27)11-10-17-14(2)24-21-22-13-23-26(21)15(17)3/h5-9,13,18H,4,10-12H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate?
ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 395.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 3235921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).