1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione

C18H28N6O4 — CID 663236

IUPAC1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2CCN2CCOCC2)n(C)c1=O
InChIInChI=1S/C18H28N6O4/c1-20-16-15(17(25)21(2)18(20)26)24(4-3-22-5-9-27-10-6-22)14(19-16)13-23-7-11-28-12-8-23/h3-13H2,1-2H3
InChIKeyFMNIBPJRQMTRRS-UHFFFAOYSA-N
MW392.46 g/mol
LogP-1.40
Rot. Bonds5

About 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione (PubChem CID 663236) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
PubChem CID663236
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2CCN2CCOCC2)n(C)c1=O
InChIInChI=1S/C18H28N6O4/c1-20-16-15(17(25)21(2)18(20)26)24(4-3-22-5-9-27-10-6-22)14(19-16)13-23-7-11-28-12-8-23/h3-13H2,1-2H3
InChIKeyFMNIBPJRQMTRRS-UHFFFAOYSA-N
XLogP-1.40
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

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
Cafaminol
CID 35685
Teomorfolin
CID 146962
1H-Purine-2,6-dione, 3,7-dihydro-8-(3-(dimethylamino)propoxy)-1,3,7-trimethyl-, monohydrochloride
CID 149270
Caffeine, 8-morpholino-
CID 35697
ethyl [1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
CID 978628
7-Butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 2988541
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
CID 2988813
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
CID 3794582
methyl [1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
CID 3869511
methyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate
CID 847172

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione (CID 663236) is 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCN2CCOCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The InChIKey is FMNIBPJRQMTRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-20-16-15(17(25)21(2)18(20)26)24(4-3-22-5-9-27-10-6-22)14(19-16)13-23-7-11-28-12-8-23/h3-13H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione?
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione has a molecular weight of 392.46 g/mol, XLogP of -1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 663236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).