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

C20H20F3N5O4 — CID 78413709

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

methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 78413709) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 78413709
• Molecular Formula: C20H20F3N5O4
• Molecular Weight: 451.41 g/mol
• Exact Mass: 451.15
• IUPAC Name: methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
• SMILES: COC(=O)CN1C(=O)C2C(N=C3N(c4ccc(C(F)(F)F)cc4)C(C)=C(C)N32)N(C)C1=O
• InChI: InChI=1S/C20H20F3N5O4/c1-10-11(2)28-15-16(25(3)19(31)26(17(15)30)9-14(29)32-4)24-18(28)27(10)13-7-5-12(6-8-13)20(21,22)23/h5-8,15-16H,9H2,1-4H3
• InChIKey: OSXLBDCUWJKEQY-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 85.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.41
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate (CID 78413709) is methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate.

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

The canonical SMILES for methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is COC(=O)CN1C(=O)C2C(N=C3N(c4ccc(C(F)(F)F)cc4)C(C)=C(C)N32)N(C)C1=O.

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

The InChIKey is OSXLBDCUWJKEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-10-11(2)28-15-16(25(3)19(31)26(17(15)30)9-14(29)32-4)24-18(28)27(10)13-7-5-12(6-8-13)20(21,22)23/h5-8,15-16H,9H2,1-4H3.

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

methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 451.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 78413709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).