2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide

C21H19FN6O2 — CID 45030350

IUPAC2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C21H19FN6O2/c1-14-5-7-15(8-6-14)10-23-18(29)12-27-13-24-20-19(21(27)30)25-26-28(20)11-16-3-2-4-17(22)9-16/h2-9,13H,10-12H2,1H3,(H,23,29)
InChIKeySDMVPQAOVFAPNA-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.80
Rot. Bonds6

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

2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 45030350) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID45030350
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C21H19FN6O2/c1-14-5-7-15(8-6-14)10-23-18(29)12-27-13-24-20-19(21(27)30)25-26-28(20)11-16-3-2-4-17(22)9-16/h2-9,13H,10-12H2,1H3,(H,23,29)
InChIKeySDMVPQAOVFAPNA-UHFFFAOYSA-N
XLogP1.80
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030361
N-(3-fluoro-4-methylphenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030365
2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 7159175
2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 45030386
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51047497
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071
N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030352
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51047492
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030190
N-(4-fluoro-2-methylphenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030090

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 45030350) is 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1.
What is the InChIKey of 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is SDMVPQAOVFAPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-14-5-7-15(8-6-14)10-23-18(29)12-27-13-24-20-19(21(27)30)25-26-28(20)11-16-3-2-4-17(22)9-16/h2-9,13H,10-12H2,1H3,(H,23,29).
What are the key properties of 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 406.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 45030350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).