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

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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).