8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

C20H23ClN4O2 — CID 6448756

IUPAC8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H23ClN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKeyUGAILPQNQLJXBN-MDZDMXLPSA-N
MW386.88 g/mol
LogP3.54
Rot. Bonds6

About 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 6448756) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID6448756
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H23ClN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKeyUGAILPQNQLJXBN-MDZDMXLPSA-N
XLogP3.54
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline Hydrochloride
CID 102710
8-(3-Chlorostyryl)caffeine
CID 5353365
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
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
8-(4-Chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 323305
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-, (E)-
CID 6448753
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 6448755
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 6448756) is 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is UGAILPQNQLJXBN-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+.
What are the key properties of 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 386.88 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 6448756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).