7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione

C21H20N4O4 — CID 658095

IUPAC7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
SMILESCOc1cccc(Cn2c(Oc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H20N4O4/c1-23-18-17(19(26)24(2)21(23)27)25(13-14-8-7-11-16(12-14)28-3)20(22-18)29-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3
InChIKeyREQNEUGQIDRJAL-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.28
Rot. Bonds5

About 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione

7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione (PubChem CID 658095) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
PubChem CID658095
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
SMILESCOc1cccc(Cn2c(Oc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H20N4O4/c1-23-18-17(19(26)24(2)21(23)27)25(13-14-8-7-11-16(12-14)28-3)20(22-18)29-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3
InChIKeyREQNEUGQIDRJAL-UHFFFAOYSA-N
XLogP2.28
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
HC-070
CID 85473309
3,7-dihydro-1,3,7-trimethyl-8-((1E)-2-(3,4,5-trimethoxyphenyl)ethenyl)-1H-Purine-2,6-dione
CID 6445882
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-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 5379728
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
Msx-3
CID 10256041
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-,(E)-
CID 6448587
1H-Purine-2,6-dione, 3,7-dihydro-1,3-di-2-propenyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448605

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The IUPAC name of 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione (CID 658095) is 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione.
What is the SMILES notation for 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The canonical SMILES for 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione is COc1cccc(Cn2c(Oc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
The InChIKey is REQNEUGQIDRJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-23-18-17(19(26)24(2)21(23)27)25(13-14-8-7-11-16(12-14)28-3)20(22-18)29-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3.
What are the key properties of 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione?
7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione has a molecular weight of 392.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione is sourced from PubChem (CID 658095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).