N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

C19H22BrN5O2S — CID 24639163

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)Cc1c(C)nc2nc(SC)nn2c1C
InChIInChI=1S/C19H22BrN5O2S/c1-11-15(12(2)25-18(21-11)22-19(23-25)28-5)9-17(26)24(3)10-13-8-14(20)6-7-16(13)27-4/h6-8H,9-10H2,1-5H3
InChIKeySAXFIIZLBHVKJK-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.44
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (PubChem CID 24639163) has the molecular formula C19H22BrN5O2S and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
PubChem CID24639163
Molecular FormulaC19H22BrN5O2S
Molecular Weight464.39 g/mol
Exact Mass463.07
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)Cc1c(C)nc2nc(SC)nn2c1C
InChIInChI=1S/C19H22BrN5O2S/c1-11-15(12(2)25-18(21-11)22-19(23-25)28-5)9-17(26)24(3)10-13-8-14(20)6-7-16(13)27-4/h6-8H,9-10H2,1-5H3
InChIKeySAXFIIZLBHVKJK-UHFFFAOYSA-N
XLogP3.44
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
CID 18118589
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047267
N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 51211251
N-[(2,5-dimethoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 33103867
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 24643554
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 55589089
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 46610125
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135934439
N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 26784318
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 26788092
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 17471787

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (CID 24639163) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is COc1ccc(Br)cc1CN(C)C(=O)Cc1c(C)nc2nc(SC)nn2c1C.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The InChIKey is SAXFIIZLBHVKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2S/c1-11-15(12(2)25-18(21-11)22-19(23-25)28-5)9-17(26)24(3)10-13-8-14(20)6-7-16(13)27-4/h6-8H,9-10H2,1-5H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide has a molecular weight of 464.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is sourced from PubChem (CID 24639163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).