N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

C20H25N5O — CID 50749986

IUPACN-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
SMILESCCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3C)nn2c1C
InChIInChI=1S/C20H25N5O/c1-5-6-11-21-18(26)12-17-14(3)22-20-23-19(24-25(20)15(17)4)16-10-8-7-9-13(16)2/h7-10H,5-6,11-12H2,1-4H3,(H,21,26)
InChIKeyPWXSXLGMLDTIKB-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.18
Rot. Bonds6

About N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (PubChem CID 50749986) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
PubChem CID50749986
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC NameN-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
SMILESCCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3C)nn2c1C
InChIInChI=1S/C20H25N5O/c1-5-6-11-21-18(26)12-17-14(3)22-20-23-19(24-25(20)15(17)4)16-10-8-7-9-13(16)2/h7-10H,5-6,11-12H2,1-4H3,(H,21,26)
InChIKeyPWXSXLGMLDTIKB-UHFFFAOYSA-N
XLogP3.18
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide
CID 50750264
1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 50750167
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-phenylpropyl)acetamide
CID 27826614
2-[2-(2-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-ethylphenyl)acetamide
CID 50749953
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-hydroxyethyl)acetamide
CID 50750298
2-[2-(2-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,4-dimethylphenyl)acetamide
CID 50750323
N-benzyl-2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 50749968
2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 50750287
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-benzylsulfanylethyl)acetamide
CID 17405103
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-indol-1-ylpropyl)acetamide
CID 24644256
2-(4-methoxyphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]acetamide
CID 7530900
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55869468

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The IUPAC name of N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (CID 50749986) is N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3C)nn2c1C.
What is the InChIKey of N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The InChIKey is PWXSXLGMLDTIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-5-6-11-21-18(26)12-17-14(3)22-20-23-19(24-25(20)15(17)4)16-10-8-7-9-13(16)2/h7-10H,5-6,11-12H2,1-4H3,(H,21,26).
What are the key properties of N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide has a molecular weight of 351.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 50749986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).