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

C22H22N6O2 — CID 7159175

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

2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide (PubChem CID 7159175) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 7159175
• Molecular Formula: C22H22N6O2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.18
• IUPAC Name: 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
• SMILES: Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCCc4ccccc4)cnc32)cc1
• InChI: InChI=1S/C22H22N6O2/c1-16-7-9-18(10-8-16)13-28-21-20(25-26-28)22(30)27(15-24-21)14-19(29)23-12-11-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,23,29)
• InChIKey: PLSYYLRDDWIJKD-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide (CID 7159175) is 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide is Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCCc4ccccc4)cnc32)cc1.

What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is PLSYYLRDDWIJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-16-7-9-18(10-8-16)13-28-21-20(25-26-28)22(30)27(15-24-21)14-19(29)23-12-11-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,23,29).

What are the key properties of 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide?

2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 402.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 7159175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).