3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione

C17H18F2N4O3 — CID 5225779

IUPAC3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2C
InChIInChI=1S/C17H18F2N4O3/c1-3-4-9-23-14-12(15(24)21-17(23)25)22(2)13(20-14)10-7-5-6-8-11(10)26-16(18)19/h5-8,16H,3-4,9H2,1-2H3,(H,21,24,25)
InChIKeyJDWDSSILQFJEPI-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.49
Rot. Bonds6

About 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione

3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione (PubChem CID 5225779) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione
PubChem CID5225779
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2C
InChIInChI=1S/C17H18F2N4O3/c1-3-4-9-23-14-12(15(24)21-17(23)25)22(2)13(20-14)10-7-5-6-8-11(10)26-16(18)19/h5-8,16H,3-4,9H2,1-2H3,(H,21,24,25)
InChIKeyJDWDSSILQFJEPI-UHFFFAOYSA-N
XLogP2.49
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione (CID 5225779) is 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2C.
What is the InChIKey of 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione?
The InChIKey is JDWDSSILQFJEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c1-3-4-9-23-14-12(15(24)21-17(23)25)22(2)13(20-14)10-7-5-6-8-11(10)26-16(18)19/h5-8,16H,3-4,9H2,1-2H3,(H,21,24,25).
What are the key properties of 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione?
3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione has a molecular weight of 364.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[2-(difluoromethoxy)phenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 5225779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).