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2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone

C21H25N5O — CID 50750233

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
SMILESCc1cccc(-c2nc3nc(C)c(CC(=O)N4CCCCC4)c(C)n3n2)c1
InChIInChI=1S/C21H25N5O/c1-14-8-7-9-17(12-14)20-23-21-22-15(2)18(16(3)26(21)24-20)13-19(27)25-10-5-4-6-11-25/h7-9,12H,4-6,10-11,13H2,1-3H3
InChIKeyQBXXSMNGUDNCCG-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.27
Rot. Bonds3

About 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone

2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone (PubChem CID 50750233) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
PubChem CID50750233
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
SMILESCc1cccc(-c2nc3nc(C)c(CC(=O)N4CCCCC4)c(C)n3n2)c1
InChIInChI=1S/C21H25N5O/c1-14-8-7-9-17(12-14)20-23-21-22-15(2)18(16(3)26(21)24-20)13-19(27)25-10-5-4-6-11-25/h7-9,12H,4-6,10-11,13H2,1-3H3
InChIKeyQBXXSMNGUDNCCG-UHFFFAOYSA-N
XLogP3.27
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone (CID 50750233) is 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone is Cc1cccc(-c2nc3nc(C)c(CC(=O)N4CCCCC4)c(C)n3n2)c1.
What is the InChIKey of 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone?
The InChIKey is QBXXSMNGUDNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-8-7-9-17(12-14)20-23-21-22-15(2)18(16(3)26(21)24-20)13-19(27)25-10-5-4-6-11-25/h7-9,12H,4-6,10-11,13H2,1-3H3.
What are the key properties of 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone?
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone has a molecular weight of 363.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 50750233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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