2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide

C21H26N6O3 — CID 53201385

IUPAC2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc3nc(N4CCCCCC4)ccn3c2=O)cc1
InChIInChI=1S/C21H26N6O3/c1-2-30-17-9-7-16(8-10-17)22-19(28)15-27-21(29)26-14-11-18(23-20(26)24-27)25-12-5-3-4-6-13-25/h7-11,14H,2-6,12-13,15H2,1H3,(H,22,28)
InChIKeyGNEUPRZWXNMFDU-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.31
Rot. Bonds6

About 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide

2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 53201385) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID53201385
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc3nc(N4CCCCCC4)ccn3c2=O)cc1
InChIInChI=1S/C21H26N6O3/c1-2-30-17-9-7-16(8-10-17)22-19(28)15-27-21(29)26-14-11-18(23-20(26)24-27)25-12-5-3-4-6-13-25/h7-11,14H,2-6,12-13,15H2,1H3,(H,22,28)
InChIKeyGNEUPRZWXNMFDU-UHFFFAOYSA-N
XLogP2.31
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetamidophenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323338
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
CID 53201380
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
CID 53201374
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
methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate
CID 53201445
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
N-(4-ethoxyphenyl)-2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833505
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
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-(4-ethoxyphenyl)-2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetamide
CID 20949492
2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95921774

Frequently Asked Questions

What is the IUPAC name of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide (CID 53201385) is 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)Cn2nc3nc(N4CCCCCC4)ccn3c2=O)cc1.
What is the InChIKey of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is GNEUPRZWXNMFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-2-30-17-9-7-16(8-10-17)22-19(28)15-27-21(29)26-14-11-18(23-20(26)24-27)25-12-5-3-4-6-13-25/h7-11,14H,2-6,12-13,15H2,1H3,(H,22,28).
What are the key properties of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide?
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 410.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 53201385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).