7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

C21H28N6O4 — CID 663594

IUPAC7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H28N6O4/c1-23-18-17(19(28)24(2)21(23)29)27(13-14-30-3)20(22-18)26-11-9-25(10-12-26)15-5-7-16(31-4)8-6-15/h5-8H,9-14H2,1-4H3
InChIKeyIZNYDJXDXNIWOJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.42
Rot. Bonds6

About 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 663594) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID663594
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H28N6O4/c1-23-18-17(19(28)24(2)21(23)29)27(13-14-30-3)20(22-18)26-11-9-25(10-12-26)15-5-7-16(31-4)8-6-15/h5-8H,9-14H2,1-4H3
InChIKeyIZNYDJXDXNIWOJ-UHFFFAOYSA-N
XLogP0.42
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
8-(Allylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3154190
8-(Sec-butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3877450
1,3,7-Trimethyl-8-phenoxy-3,7-dihydro-purine-2,6-dione
CID 223561
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxyethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 3064731
8-(Dimethylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 939345
8-(Butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663866
3-Methyl-7-(2-phenoxyethyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CID 3653315
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 663594) is 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IZNYDJXDXNIWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-23-18-17(19(28)24(2)21(23)29)27(13-14-30-3)20(22-18)26-11-9-25(10-12-26)15-5-7-16(31-4)8-6-15/h5-8H,9-14H2,1-4H3.
What are the key properties of 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 428.49 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 663594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).