1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C22H27N5O — CID 50750167

IUPAC1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCCCCC3)c(C)n2n1
InChIInChI=1S/C22H27N5O/c1-15-10-6-7-11-18(15)21-24-22-23-16(2)19(17(3)27(22)25-21)14-20(28)26-12-8-4-5-9-13-26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyPWAVKDWUGVSTAY-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.66
Rot. Bonds3

About 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 50750167) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID50750167
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCCCCC3)c(C)n2n1
InChIInChI=1S/C22H27N5O/c1-15-10-6-7-11-18(15)21-24-22-23-16(2)19(17(3)27(22)25-21)14-20(28)26-12-8-4-5-9-13-26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyPWAVKDWUGVSTAY-UHFFFAOYSA-N
XLogP3.66
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750374
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
CID 50750233
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 50750252
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone
CID 18108146
N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 50749986
2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide
CID 50750264
1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 134015615
7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 23608612
2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 50750115
ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate
CID 50750328
2-[2-(2-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,4-dimethylphenyl)acetamide
CID 50750323
ethyl 4-[5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 46262804

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 50750167) is 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is Cc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCCCCC3)c(C)n2n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is PWAVKDWUGVSTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-10-6-7-11-18(15)21-24-22-23-16(2)19(17(3)27(22)25-21)14-20(28)26-12-8-4-5-9-13-26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 377.49 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 50750167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).