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

C20H24N6O3 — CID 53201380

IUPAC2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2nc3nc(N4CCCCCC4)ccn3c2=O)c1
InChIInChI=1S/C20H24N6O3/c1-29-16-8-6-7-15(13-16)21-18(27)14-26-20(28)25-12-9-17(22-19(25)23-26)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,21,27)
InChIKeyRBSCQWMVHOUTPY-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.92
Rot. Bonds5

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

2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 53201380) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID53201380
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2nc3nc(N4CCCCCC4)ccn3c2=O)c1
InChIInChI=1S/C20H24N6O3/c1-29-16-8-6-7-15(13-16)21-18(27)14-26-20(28)25-12-9-17(22-19(25)23-26)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,21,27)
InChIKeyRBSCQWMVHOUTPY-UHFFFAOYSA-N
XLogP1.92
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
CID 53201374
N-(4-acetamidophenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323338
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-(4-ethoxyphenyl)acetamide
CID 53201385
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-(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
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
N-(3-methoxyphenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52900394
2-[7-(2-ethylpiperidin-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 110278280
2-(5,7-dioxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 50833718
N-(3-methoxyphenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156563

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-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide (CID 53201380) is 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)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-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cn2nc3nc(N4CCCCCC4)ccn3c2=O)c1.
What is the InChIKey of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is RBSCQWMVHOUTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-29-16-8-6-7-15(13-16)21-18(27)14-26-20(28)25-12-9-17(22-19(25)23-26)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,21,27).
What are the key properties of 2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide?
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 396.45 g/mol, XLogP of 1.92, 5 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 53201380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).