[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C21H23N7O3 — CID 8914579

IUPAC[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCCc1ccc(-c2noc(COC(=O)CCc3c(C)nc4nc(N)nn4c3C)n2)cc1
InChIInChI=1S/C21H23N7O3/c1-4-14-5-7-15(8-6-14)19-24-17(31-27-19)11-30-18(29)10-9-16-12(2)23-21-25-20(22)26-28(21)13(16)3/h5-8H,4,9-11H2,1-3H3,(H2,22,26)
InChIKeyAQWCBHZNSPKZJY-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.61
Rot. Bonds7

About [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8914579) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8914579
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCCc1ccc(-c2noc(COC(=O)CCc3c(C)nc4nc(N)nn4c3C)n2)cc1
InChIInChI=1S/C21H23N7O3/c1-4-14-5-7-15(8-6-14)19-24-17(31-27-19)11-30-18(29)10-9-16-12(2)23-21-25-20(22)26-28(21)13(16)3/h5-8H,4,9-11H2,1-3H3,(H2,22,26)
InChIKeyAQWCBHZNSPKZJY-UHFFFAOYSA-N
XLogP2.61
TPSA134.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate with MolForge

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Related Compounds

1,3-benzoxazol-2-ylmethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914553
(2,6-dichlorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914230
(5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734631
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 34740429
ethyl 2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474427
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734590
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8925308
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-3-methylbenzoate
CID 16611757
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenoxy)acetate
CID 8601377
(1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 167807924
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 8534566
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-chlorophenyl)propanoate
CID 134031490

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8914579) is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CCc1ccc(-c2noc(COC(=O)CCc3c(C)nc4nc(N)nn4c3C)n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is AQWCBHZNSPKZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-4-14-5-7-15(8-6-14)19-24-17(31-27-19)11-30-18(29)10-9-16-12(2)23-21-25-20(22)26-28(21)13(16)3/h5-8H,4,9-11H2,1-3H3,(H2,22,26).
What are the key properties of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 421.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8914579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).