8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione

C21H20N4O3 — CID 654784

IUPAC8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione
SMILESCOc1ccc(-c2nc3c(=O)n(C)c(=O)[nH]c3n2CCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O3/c1-24-20(26)17-19(23-21(24)27)25(13-12-14-6-4-3-5-7-14)18(22-17)15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,27)
InChIKeyREWRHLBPIPJDIY-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.34
Rot. Bonds5

About 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione

8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione (PubChem CID 654784) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione
PubChem CID654784
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione
SMILESCOc1ccc(-c2nc3c(=O)n(C)c(=O)[nH]c3n2CCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O3/c1-24-20(26)17-19(23-21(24)27)25(13-12-14-6-4-3-5-7-14)18(22-17)15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,27)
InChIKeyREWRHLBPIPJDIY-UHFFFAOYSA-N
XLogP2.34
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
Mrs-1754
CID 6603931
Xanthine amine congener
CID 5697
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione?
The IUPAC name of 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione (CID 654784) is 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione.
What is the SMILES notation for 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione?
The canonical SMILES for 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione is COc1ccc(-c2nc3c(=O)n(C)c(=O)[nH]c3n2CCc2ccccc2)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione?
The InChIKey is REWRHLBPIPJDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-24-20(26)17-19(23-21(24)27)25(13-12-14-6-4-3-5-7-14)18(22-17)15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,27).
What are the key properties of 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione?
8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione has a molecular weight of 376.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione is sourced from PubChem (CID 654784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).