7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione

C19H22N6O3 — CID 91897396

IUPAC7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione
SMILESCOCCn1c(/N=N/C(C)=C/Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H22N6O3/c1-13(9-10-14-7-5-4-6-8-14)22-23-18-20-16-15(25(18)11-12-28-3)17(26)21-19(27)24(16)2/h4-9H,10-12H2,1-3H3,(H,21,26,27)/b13-9+,23-22+
InChIKeyJKQMKLVAMQQFGT-QQZHPOJYSA-N
MW382.42 g/mol
LogP2.30
Rot. Bonds7

About 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione

7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione (PubChem CID 91897396) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione
PubChem CID91897396
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione
SMILESCOCCn1c(/N=N/C(C)=C/Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H22N6O3/c1-13(9-10-14-7-5-4-6-8-14)22-23-18-20-16-15(25(18)11-12-28-3)17(26)21-19(27)24(16)2/h4-9H,10-12H2,1-3H3,(H,21,26,27)/b13-9+,23-22+
InChIKeyJKQMKLVAMQQFGT-QQZHPOJYSA-N
XLogP2.30
TPSA106.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 22303658
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123520
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 2989896
8-hydrazinyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123512
8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
CID 7007941
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione (CID 91897396) is 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione is COCCn1c(/N=N/C(C)=C/Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione?
The InChIKey is JKQMKLVAMQQFGT-QQZHPOJYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-13(9-10-14-7-5-4-6-8-14)22-23-18-20-16-15(25(18)11-12-28-3)17(26)21-19(27)24(16)2/h4-9H,10-12H2,1-3H3,(H,21,26,27)/b13-9+,23-22+.
What are the key properties of 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione?
7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-3-methyl-8-[[(E)-4-phenylbut-2-en-2-yl]diazenyl]purine-2,6-dione is sourced from PubChem (CID 91897396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).