ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate

C23H22N6O4 — CID 16800745

IUPACethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C23H22N6O4/c1-3-33-23(32)17-8-10-18(11-9-17)25-19(30)13-28-14-24-21-20(22(28)31)26-27-29(21)12-16-6-4-15(2)5-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,25,30)
InChIKeyPNCVGOFQHNVUHN-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.16
Rot. Bonds7

About ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate (PubChem CID 16800745) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
PubChem CID16800745
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Nameethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C23H22N6O4/c1-3-33-23(32)17-8-10-18(11-9-17)25-19(30)13-28-14-24-21-20(22(28)31)26-27-29(21)12-16-6-4-15(2)5-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,25,30)
InChIKeyPNCVGOFQHNVUHN-UHFFFAOYSA-N
XLogP2.16
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

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-(3,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869384
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418
N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869428
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-(4-propan-2-ylphenyl)acetamide
CID 45030145
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869407
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40998314
N-(4-ethoxyphenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030094
N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030151
2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 7159175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate (CID 16800745) is ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The InChIKey is PNCVGOFQHNVUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-3-33-23(32)17-8-10-18(11-9-17)25-19(30)13-28-14-24-21-20(22(28)31)26-27-29(21)12-16-6-4-15(2)5-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,25,30).
What are the key properties of ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate has a molecular weight of 446.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16800745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).