3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione

C24H24F2N4O3 — CID 3655135

IUPAC3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(-c2ccccc2OC(F)F)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H24F2N4O3/c1-15(2)12-13-29-19-21(27-20(29)17-10-6-7-11-18(17)33-23(25)26)30(24(32)28-22(19)31)14-16-8-4-3-5-9-16/h3-11,15,23H,12-14H2,1-2H3,(H,28,31,32)
InChIKeyBVMBLNCZZKNENY-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.25
Rot. Bonds8

About 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione

3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 3655135) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione
PubChem CID3655135
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(-c2ccccc2OC(F)F)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H24F2N4O3/c1-15(2)12-13-29-19-21(27-20(29)17-10-6-7-11-18(17)33-23(25)26)30(24(32)28-22(19)31)14-16-8-4-3-5-9-16/h3-11,15,23H,12-14H2,1-2H3,(H,28,31,32)
InChIKeyBVMBLNCZZKNENY-UHFFFAOYSA-N
XLogP4.25
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 55842482
7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione
CID 3549128
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
CID 2998299
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 3922051
N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 39904062
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
6-hydroxy-1-(3-methylbutyl)-5-(2-methylphenyl)pyrimidine-2,4-dione
CID 115946162
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione (CID 3655135) is 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(-c2ccccc2OC(F)F)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is BVMBLNCZZKNENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-15(2)12-13-29-19-21(27-20(29)17-10-6-7-11-18(17)33-23(25)26)30(24(32)28-22(19)31)14-16-8-4-3-5-9-16/h3-11,15,23H,12-14H2,1-2H3,(H,28,31,32).
What are the key properties of 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione?
3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 454.48 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 3655135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).