8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione

C19H18N4O3 — CID 46227994

IUPAC8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C19H18N4O3/c1-2-22-18(24)16-17(23(19(22)25)12-14-9-6-10-26-14)21-15(20-16)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyLNUPSMNRUGXWSA-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.14
Rot. Bonds5

About 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione

8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 46227994) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID46227994
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C19H18N4O3/c1-2-22-18(24)16-17(23(19(22)25)12-14-9-6-10-26-14)21-15(20-16)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyLNUPSMNRUGXWSA-UHFFFAOYSA-N
XLogP2.14
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione (CID 46227994) is 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is LNUPSMNRUGXWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-22-18(24)16-17(23(19(22)25)12-14-9-6-10-26-14)21-15(20-16)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione?
8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 350.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1-ethyl-3-(furan-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 46227994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).