8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione

C19H21FN4O2 — CID 6448753

IUPAC8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cccc(F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C19H21FN4O2/c1-3-10-23-17-16(18(25)24(11-4-2)19(23)26)21-15(22-17)9-8-13-6-5-7-14(20)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyWKAOIIMNNQWXSP-CMDGGOBGSA-N
MW356.40 g/mol
LogP3.02
Rot. Bonds6

About 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 6448753) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID6448753
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cccc(F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C19H21FN4O2/c1-3-10-23-17-16(18(25)24(11-4-2)19(23)26)21-15(22-17)9-8-13-6-5-7-14(20)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyWKAOIIMNNQWXSP-CMDGGOBGSA-N
XLogP3.02
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
BW A1433
CID 6439089
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 6448753) is 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(/C=C/c3cccc(F)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is WKAOIIMNNQWXSP-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-3-10-23-17-16(18(25)24(11-4-2)19(23)26)21-15(22-17)9-8-13-6-5-7-14(20)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,22)/b9-8+.
What are the key properties of 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 356.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 6448753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).