1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione

C24H22ClF3N4O3 — CID 90441055

About 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione

1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione (PubChem CID 90441055) has the molecular formula C24H22ClF3N4O3 and a molecular weight of 506.91 g/mol. Its IUPAC name is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
• PubChem CID: 90441055
• Molecular Formula: C24H22ClF3N4O3
• Molecular Weight: 506.91 g/mol
• Exact Mass: 506.13
• IUPAC Name: 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
• SMILES: CCCCn1c(=O)c2c(nc(-c3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C24H22ClF3N4O3/c1-3-4-12-31-22(33)19-21(30(2)23(31)34)29-20(32(19)14-15-8-10-17(25)11-9-15)16-6-5-7-18(13-16)35-24(26,27)28/h5-11,13H,3-4,12,14H2,1-2H3
• InChIKey: BLWFOYQGAXVNFW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 71.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.91
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione?

The IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione (CID 90441055) is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione.

What is the SMILES notation for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione?

The canonical SMILES for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione is CCCCn1c(=O)c2c(nc(-c3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione?

The InChIKey is BLWFOYQGAXVNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c1-3-4-12-31-22(33)19-21(30(2)23(31)34)29-20(32(19)14-15-8-10-17(25)11-9-15)16-6-5-7-18(13-16)35-24(26,27)28/h5-11,13H,3-4,12,14H2,1-2H3.

What are the key properties of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione?

1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione has a molecular weight of 506.91 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione is sourced from PubChem (CID 90441055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).