N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide

C22H21N5O2 — CID 108746218

About N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide

N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide (PubChem CID 108746218) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
• PubChem CID: 108746218
• Molecular Formula: C22H21N5O2
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.17
• IUPAC Name: N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
• SMILES: Cc1ccc2onc(CC(=O)Nc3cccc(Nc4nc(C)cc(C)n4)c3)c2c1
• InChI: InChI=1S/C22H21N5O2/c1-13-7-8-20-18(9-13)19(27-29-20)12-21(28)25-16-5-4-6-17(11-16)26-22-23-14(2)10-15(3)24-22/h4-11H,12H2,1-3H3,(H,25,28)(H,23,24,26)
• InChIKey: CMQOYNVWGGLCDG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide?

The IUPAC name of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide (CID 108746218) is N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide.

What is the SMILES notation for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide?

The canonical SMILES for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide is Cc1ccc2onc(CC(=O)Nc3cccc(Nc4nc(C)cc(C)n4)c3)c2c1.

What is the InChIKey of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide?

The InChIKey is CMQOYNVWGGLCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-13-7-8-20-18(9-13)19(27-29-20)12-21(28)25-16-5-4-6-17(11-16)26-22-23-14(2)10-15(3)24-22/h4-11H,12H2,1-3H3,(H,25,28)(H,23,24,26).

What are the key properties of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide?

N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide has a molecular weight of 387.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 108746218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).