potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione

C20H17KN4O3 — CID 11338548

IUPACpotassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione
SMILESCOc1ccc(Cn2cnc3[n-]c(=O)n(Cc4ccccc4)c(=O)c32)cc1.[K+]
InChIInChI=1S/C20H18N4O3.K/c1-27-16-9-7-15(8-10-16)11-23-13-21-18-17(23)19(25)24(20(26)22-18)12-14-5-3-2-4-6-14;/h2-10,13H,11-12H2,1H3,(H,22,25,26);/q;+1/p-1
InChIKeyWPUHMQRBJSTNET-UHFFFAOYSA-M
MW400.48 g/mol
LogP-1.38
Rot. Bonds5

About potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione

potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione (PubChem CID 11338548) has the molecular formula C20H17KN4O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione.

Molecular Properties

Compound Namepotassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione
PubChem CID11338548
Molecular FormulaC20H17KN4O3
Molecular Weight400.48 g/mol
Exact Mass400.09
IUPAC Namepotassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione
SMILESCOc1ccc(Cn2cnc3[n-]c(=O)n(Cc4ccccc4)c(=O)c32)cc1.[K+]
InChIInChI=1S/C20H18N4O3.K/c1-27-16-9-7-15(8-10-16)11-23-13-21-18-17(23)19(25)24(20(26)22-18)12-14-5-3-2-4-6-14;/h2-10,13H,11-12H2,1H3,(H,22,25,26);/q;+1/p-1
InChIKeyWPUHMQRBJSTNET-UHFFFAOYSA-M
XLogP-1.38
TPSA80.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3923214
5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026380
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
11-[(4-methoxyphenyl)methyl]-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496542
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
1-[(4-methoxyphenyl)methyl]quinoxalin-2-one
CID 15497841

Frequently Asked Questions

What is the IUPAC name of potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione?
The IUPAC name of potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione (CID 11338548) is potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione.
What is the SMILES notation for potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione?
The canonical SMILES for potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione is COc1ccc(Cn2cnc3[n-]c(=O)n(Cc4ccccc4)c(=O)c32)cc1.[K+].
What is the InChIKey of potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione?
The InChIKey is WPUHMQRBJSTNET-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N4O3.K/c1-27-16-9-7-15(8-10-16)11-23-13-21-18-17(23)19(25)24(20(26)22-18)12-14-5-3-2-4-6-14;/h2-10,13H,11-12H2,1H3,(H,22,25,26);/q;+1/p-1.
What are the key properties of potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione?
potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of -1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione is sourced from PubChem (CID 11338548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).