8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

C17H16BrFN4O2 — CID 54544226

IUPAC8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3ccc(F)c(Br)c3)nc2n(CC)c1=O
InChIInChI=1S/C17H16BrFN4O2/c1-3-22-15-14(16(24)23(4-2)17(22)25)20-13(21-15)8-6-10-5-7-12(19)11(18)9-10/h5-9H,3-4H2,1-2H3,(H,20,21)
InChIKeyZFKPODFZJRWDGD-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.00
Rot. Bonds4

About 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione (PubChem CID 54544226) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
PubChem CID54544226
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC Name8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3ccc(F)c(Br)c3)nc2n(CC)c1=O
InChIInChI=1S/C17H16BrFN4O2/c1-3-22-15-14(16(24)23(4-2)17(22)25)20-13(21-15)8-6-10-5-7-12(19)11(18)9-10/h5-9H,3-4H2,1-2H3,(H,20,21)
InChIKeyZFKPODFZJRWDGD-UHFFFAOYSA-N
XLogP3.00
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione (CID 54544226) is 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(C=Cc3ccc(F)c(Br)c3)nc2n(CC)c1=O.
What is the InChIKey of 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The InChIKey is ZFKPODFZJRWDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c1-3-22-15-14(16(24)23(4-2)17(22)25)20-13(21-15)8-6-10-5-7-12(19)11(18)9-10/h5-9H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione has a molecular weight of 407.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione is sourced from PubChem (CID 54544226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).