1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione

C25H26N8O2 — CID 110175625

IUPAC1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCc4ccccc4)nc(NCCc4ccccc4)n32)n(C)c1=O
InChIInChI=1S/C25H26N8O2/c1-31-20-19(21(34)32(2)25(31)35)33-23(27-16-14-18-11-7-4-8-12-18)29-22(30-24(33)28-20)26-15-13-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyWTXJAHMEESJLFD-UHFFFAOYSA-N
MW470.54 g/mol
LogP1.98
Rot. Bonds8

About 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione

1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione (PubChem CID 110175625) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
PubChem CID110175625
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCc4ccccc4)nc(NCCc4ccccc4)n32)n(C)c1=O
InChIInChI=1S/C25H26N8O2/c1-31-20-19(21(34)32(2)25(31)35)33-23(27-16-14-18-11-7-4-8-12-18)29-22(30-24(33)28-20)26-15-13-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyWTXJAHMEESJLFD-UHFFFAOYSA-N
XLogP1.98
TPSA111.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione with MolForge

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Related Compounds

8-amino-1,3-dimethyl-6-(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
CID 110175626
8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 2815784
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
8-hydrazinyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 53275855
1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione
CID 76964579
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
CID 110176328
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
CID 71029597
[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
CID 110175186
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
8-amino-6-(2-hydroxypropylamino)-1,3-dimethylpurino[7,8-a][1,3,5]triazine-2,4-dione
CID 110175620

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione (CID 110175625) is 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione is Cn1c(=O)c2c(nc3nc(NCCc4ccccc4)nc(NCCc4ccccc4)n32)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione?
The InChIKey is WTXJAHMEESJLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-31-20-19(21(34)32(2)25(31)35)33-23(27-16-14-18-11-7-4-8-12-18)29-22(30-24(33)28-20)26-15-13-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione?
1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione has a molecular weight of 470.54 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione is sourced from PubChem (CID 110175625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).