4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide

C16H17BrN6O2 — CID 133270227

IUPAC4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide
SMILESCOCc1cc(NCCNC(=O)c2ccc(Br)cc2)n2ncnc2n1
InChIInChI=1S/C16H17BrN6O2/c1-25-9-13-8-14(23-16(22-13)20-10-21-23)18-6-7-19-15(24)11-2-4-12(17)5-3-11/h2-5,8,10,18H,6-7,9H2,1H3,(H,19,24)
InChIKeyPFHRUGVXRODFGA-UHFFFAOYSA-N
MW405.26 g/mol
LogP1.88
Rot. Bonds7

About 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide

4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide (PubChem CID 133270227) has the molecular formula C16H17BrN6O2 and a molecular weight of 405.26 g/mol. Its IUPAC name is 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide
PubChem CID133270227
Molecular FormulaC16H17BrN6O2
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide
SMILESCOCc1cc(NCCNC(=O)c2ccc(Br)cc2)n2ncnc2n1
InChIInChI=1S/C16H17BrN6O2/c1-25-9-13-8-14(23-16(22-13)20-10-21-23)18-6-7-19-15(24)11-2-4-12(17)5-3-11/h2-5,8,10,18H,6-7,9H2,1H3,(H,19,24)
InChIKeyPFHRUGVXRODFGA-UHFFFAOYSA-N
XLogP1.88
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine
CID 16767887
N-[2-(2,4-difluorophenyl)ethyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133302351
N-[2-(3,4-difluorophenoxy)ethyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133291787
N-[2-(2,4-difluorophenoxy)ethyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133291686
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide
CID 86875594
N-[2-(cyclohepten-1-yl)ethyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133477099
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethanone
CID 133273186
2-[1-[[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]cyclobutyl]ethanol
CID 133376094
2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-phenylphenyl)ethanol
CID 133477232
N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]furan-2-carboxamide
CID 31661006
2-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 133323129
5-(methoxymethyl)-N-[[(1S,2R)-2-phenylcyclopropyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 99104311

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide (CID 133270227) is 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide is COCc1cc(NCCNC(=O)c2ccc(Br)cc2)n2ncnc2n1.
What is the InChIKey of 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide?
The InChIKey is PFHRUGVXRODFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O2/c1-25-9-13-8-14(23-16(22-13)20-10-21-23)18-6-7-19-15(24)11-2-4-12(17)5-3-11/h2-5,8,10,18H,6-7,9H2,1H3,(H,19,24).
What are the key properties of 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide?
4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide has a molecular weight of 405.26 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzamide is sourced from PubChem (CID 133270227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).