2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

C20H24N6O5 — CID 95921785

IUPAC2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc3nc(N4CCCC4)ccn3c2=O)cc(OC)c1OC
InChIInChI=1S/C20H24N6O5/c1-29-14-10-13(11-15(30-2)18(14)31-3)21-17(27)12-26-20(28)25-9-6-16(22-19(25)23-26)24-7-4-5-8-24/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,21,27)
InChIKeyHSFIWVOQCHYXIW-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.16
Rot. Bonds7

About 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 95921785) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID95921785
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc3nc(N4CCCC4)ccn3c2=O)cc(OC)c1OC
InChIInChI=1S/C20H24N6O5/c1-29-14-10-13(11-15(30-2)18(14)31-3)21-17(27)12-26-20(28)25-9-6-16(22-19(25)23-26)24-7-4-5-8-24/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,21,27)
InChIKeyHSFIWVOQCHYXIW-UHFFFAOYSA-N
XLogP1.16
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201453
N-(3-fluoro-4-methoxyphenyl)-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201454
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
CID 53201380
N-(4-acetamidophenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323338
N-(2-methoxy-5-methylphenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323344
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
CID 53201374
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 53201385
methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate
CID 53201445
2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95920681
N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 95921751
N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201480
2-[7-(2-ethylpiperidin-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 110278280

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (CID 95921785) is 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2nc3nc(N4CCCC4)ccn3c2=O)cc(OC)c1OC.
What is the InChIKey of 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is HSFIWVOQCHYXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-29-14-10-13(11-15(30-2)18(14)31-3)21-17(27)12-26-20(28)25-9-6-16(22-19(25)23-26)24-7-4-5-8-24/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,21,27).
What are the key properties of 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 428.45 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 95921785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).