2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C17H17BrN6O3 — CID 41105866

IUPAC2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H17BrN6O3/c18-11-3-5-12(6-4-11)24-16-15(21-22-24)17(26)23(10-20-16)9-14(25)19-8-13-2-1-7-27-13/h3-6,10,13H,1-2,7-9H2,(H,19,25)/t13-/m0/s1
InChIKeyFLVPZOUGEVUQGV-ZDUSSCGKSA-N
MW433.27 g/mol
LogP1.03
Rot. Bonds5

About 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 41105866) has the molecular formula C17H17BrN6O3 and a molecular weight of 433.27 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID41105866
Molecular FormulaC17H17BrN6O3
Molecular Weight433.27 g/mol
Exact Mass432.05
IUPAC Name2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H17BrN6O3/c18-11-3-5-12(6-4-11)24-16-15(21-22-24)17(26)23(10-20-16)9-14(25)19-8-13-2-1-7-27-13/h3-6,10,13H,1-2,7-9H2,(H,19,25)/t13-/m0/s1
InChIKeyFLVPZOUGEVUQGV-ZDUSSCGKSA-N
XLogP1.03
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42109652
2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7080935
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3241894
3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 41105864
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7099247
N-cyclohexyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869616
2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7243877
N-[[(2S)-oxolan-2-yl]methyl]-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 9379923
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7663548
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7663555

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 41105866) is 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is FLVPZOUGEVUQGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17BrN6O3/c18-11-3-5-12(6-4-11)24-16-15(21-22-24)17(26)23(10-20-16)9-14(25)19-8-13-2-1-7-27-13/h3-6,10,13H,1-2,7-9H2,(H,19,25)/t13-/m0/s1.
What are the key properties of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 433.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41105866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).