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

C22H21FN6O2 — CID 45030352

IUPACN-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O
InChIInChI=1S/C22H21FN6O2/c1-2-27(12-16-7-4-3-5-8-16)19(30)14-28-15-24-21-20(22(28)31)25-26-29(21)13-17-9-6-10-18(23)11-17/h3-11,15H,2,12-14H2,1H3
InChIKeySWCUVIUWUWJPGB-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.22
Rot. Bonds7

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

N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 45030352) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID45030352
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC NameN-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O
InChIInChI=1S/C22H21FN6O2/c1-2-27(12-16-7-4-3-5-8-16)19(30)14-28-15-24-21-20(22(28)31)25-26-29(21)13-17-9-6-10-18(23)11-17/h3-11,15H,2,12-14H2,1H3
InChIKeySWCUVIUWUWJPGB-UHFFFAOYSA-N
XLogP2.22
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.22
H-Bond Donors ≤ 50
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
2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45030350
N-(3-fluoro-4-methylphenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030365
2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 45030386
3-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869486
benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 3238318
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 45030260
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
2-[3-[(3,5-difluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51047497
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8576675

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 45030352) is N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is CCN(Cc1ccccc1)C(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O.
What is the InChIKey of N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is SWCUVIUWUWJPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-2-27(12-16-7-4-3-5-8-16)19(30)14-28-15-24-21-20(22(28)31)25-26-29(21)13-17-9-6-10-18(23)11-17/h3-11,15H,2,12-14H2,1H3.
What are the key properties of N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 420.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 45030352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).