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

C20H25N5O3 — CID 647188

IUPAC1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H25N5O3/c1-22-18-17(19(26)23(2)20(22)27)25(9-8-15-6-4-3-5-7-15)16(21-18)14-24-10-12-28-13-11-24/h3-7H,8-14H2,1-2H3
InChIKeySUSLBOZVVIMHKD-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.51
Rot. Bonds5

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

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 647188) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione
PubChem CID647188
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H25N5O3/c1-22-18-17(19(26)23(2)20(22)27)25(9-8-15-6-4-3-5-7-15)16(21-18)14-24-10-12-28-13-11-24/h3-7H,8-14H2,1-2H3
InChIKeySUSLBOZVVIMHKD-UHFFFAOYSA-N
XLogP0.51
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
7-(2-Hydroxyethyl)-3-methyl-8-{(2E)-2-[(2E)-1-methyl-3-phenyl-2-propenylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione
CID 6181239
8-((S)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methyl-but-2-enyl)-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
CID 24750278

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione (CID 647188) is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCc2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is SUSLBOZVVIMHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-22-18-17(19(26)23(2)20(22)27)25(9-8-15-6-4-3-5-7-15)16(21-18)14-24-10-12-28-13-11-24/h3-7H,8-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione?
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 383.45 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 647188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).