3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione

C21H18F2N4O2 — CID 46233314

IUPAC3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H18F2N4O2/c1-2-26-20(28)18-19(27(21(26)29)12-13-7-4-3-5-8-13)25-17(24-18)11-14-15(22)9-6-10-16(14)23/h3-10H,2,11-12H2,1H3,(H,24,25)
InChIKeyTYJIRYPLRGHCOH-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.82
Rot. Bonds5

About 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione

3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione (PubChem CID 46233314) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione
PubChem CID46233314
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H18F2N4O2/c1-2-26-20(28)18-19(27(21(26)29)12-13-7-4-3-5-8-13)25-17(24-18)11-14-15(22)9-6-10-16(14)23/h3-10H,2,11-12H2,1H3,(H,24,25)
InChIKeyTYJIRYPLRGHCOH-UHFFFAOYSA-N
XLogP2.82
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione?
The IUPAC name of 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione (CID 46233314) is 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione?
The InChIKey is TYJIRYPLRGHCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-2-26-20(28)18-19(27(21(26)29)12-13-7-4-3-5-8-13)25-17(24-18)11-14-15(22)9-6-10-16(14)23/h3-10H,2,11-12H2,1H3,(H,24,25).
What are the key properties of 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione?
3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione has a molecular weight of 396.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione is sourced from PubChem (CID 46233314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).