2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide

C19H19F3N6O3 — CID 78413710

About 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide

2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide (PubChem CID 78413710) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
• PubChem CID: 78413710
• Molecular Formula: C19H19F3N6O3
• Molecular Weight: 436.39 g/mol
• Exact Mass: 436.15
• IUPAC Name: 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
• SMILES: CC1=C(C)N2C(=NC3C2C(=O)N(CC(N)=O)C(=O)N3C)N1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C19H19F3N6O3/c1-9-10(2)28-14-15(25(3)18(31)26(16(14)30)8-13(23)29)24-17(28)27(9)12-6-4-11(5-7-12)19(20,21)22/h4-7,14-15H,8H2,1-3H3,(H2,23,29)
• InChIKey: CXGJWRPPBWNHTG-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 102.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.39
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide?

The IUPAC name of 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide (CID 78413710) is 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide.

What is the SMILES notation for 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide?

The canonical SMILES for 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide is CC1=C(C)N2C(=NC3C2C(=O)N(CC(N)=O)C(=O)N3C)N1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide?

The InChIKey is CXGJWRPPBWNHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-9-10(2)28-14-15(25(3)18(31)26(16(14)30)8-13(23)29)24-17(28)27(9)12-6-4-11(5-7-12)19(20,21)22/h4-7,14-15H,8H2,1-3H3,(H2,23,29).

What are the key properties of 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide?

2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide has a molecular weight of 436.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide is sourced from PubChem (CID 78413710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).