7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione

C16H26N6O3 — CID 2988813

IUPAC7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCOCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H26N6O3/c1-18-5-7-21(8-6-18)11-12-17-14-13(22(12)9-10-25-4)15(23)20(3)16(24)19(14)2/h5-11H2,1-4H3
InChIKeyKWTDWRNFYWPVEY-UHFFFAOYSA-N
MW350.42 g/mol
LogP-1.17
Rot. Bonds5

About 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione

7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione (PubChem CID 2988813) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
PubChem CID2988813
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCOCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H26N6O3/c1-18-5-7-21(8-6-18)11-12-17-14-13(22(12)9-10-25-4)15(23)20(3)16(24)19(14)2/h5-11H2,1-4H3
InChIKeyKWTDWRNFYWPVEY-UHFFFAOYSA-N
XLogP-1.17
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione with MolForge

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Related Compounds

Proxyphylline
CID 4977
Etofylline
CID 1892
Denbufylline
CID 2984
Isbufylline
CID 65681
Xanthinol
CID 9913
Etamiphyllin
CID 28329
Protheobromine
CID 66120
8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
CID 11347
3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
CID 64115
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 10612
Cafaminol
CID 35685
1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 847168

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione (CID 2988813) is 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione is COCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione?
The InChIKey is KWTDWRNFYWPVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-18-5-7-21(8-6-18)11-12-17-14-13(22(12)9-10-25-4)15(23)20(3)16(24)19(14)2/h5-11H2,1-4H3.
What are the key properties of 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione?
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione has a molecular weight of 350.42 g/mol, XLogP of -1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 2988813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).