2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide

C22H22N6O3 — CID 20869733

IUPAC2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)cnc32)cc1
InChIInChI=1S/C22H22N6O3/c1-13-9-14(2)19(15(3)10-13)24-18(29)11-27-12-23-21-20(22(27)30)25-26-28(21)16-5-7-17(31-4)8-6-16/h5-10,12H,11H2,1-4H3,(H,24,29)
InChIKeyOMDKZGHFEGYERJ-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.55
Rot. Bonds5

About 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 20869733) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID20869733
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)cnc32)cc1
InChIInChI=1S/C22H22N6O3/c1-13-9-14(2)19(15(3)10-13)24-18(29)11-27-12-23-21-20(22(27)30)25-26-28(21)16-5-7-17(31-4)8-6-16/h5-10,12H,11H2,1-4H3,(H,24,29)
InChIKeyOMDKZGHFEGYERJ-UHFFFAOYSA-N
XLogP2.55
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 20869733) is 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide is COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)cnc32)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is OMDKZGHFEGYERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-9-14(2)19(15(3)10-13)24-18(29)11-27-12-23-21-20(22(27)30)25-26-28(21)16-5-7-17(31-4)8-6-16/h5-10,12H,11H2,1-4H3,(H,24,29).
What are the key properties of 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 418.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 20869733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).