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

C21H19FN6O3 — CID 20869428

IUPACN-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C21H19FN6O3/c1-2-31-17-9-7-16(8-10-17)24-18(29)12-27-13-23-20-19(21(27)30)25-26-28(20)11-14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,29)
InChIKeyPEYFNUYWNGIJRO-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.21
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20869428) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20869428
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC NameN-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C21H19FN6O3/c1-2-31-17-9-7-16(8-10-17)24-18(29)12-27-13-23-20-19(21(27)30)25-26-28(20)11-14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,29)
InChIKeyPEYFNUYWNGIJRO-UHFFFAOYSA-N
XLogP2.21
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366
N-(4-ethoxyphenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030094
ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
CID 16800745
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869421
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 20869414
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071
N-(4-ethoxyphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475936
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 45030145
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030190
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 20869514
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 45030338

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20869428) is N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is CCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is PEYFNUYWNGIJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-2-31-17-9-7-16(8-10-17)24-18(29)12-27-13-23-20-19(21(27)30)25-26-28(20)11-14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,29).
What are the key properties of N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 422.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20869428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).