1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C21H26N6O3 — CID 16615123

IUPAC1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C
InChIInChI=1S/C21H26N6O3/c1-5-30-11-10-27-20-22-18-17(25(20)12-15(3)23-27)19(28)26(21(29)24(18)4)13-16-8-6-14(2)7-9-16/h6-9H,5,10-13H2,1-4H3
InChIKeyZLUUIWQVJHECPB-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.49
Rot. Bonds6

About 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16615123) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16615123
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C
InChIInChI=1S/C21H26N6O3/c1-5-30-11-10-27-20-22-18-17(25(20)12-15(3)23-27)19(28)26(21(29)24(18)4)13-16-8-6-14(2)7-9-16/h6-9H,5,10-13H2,1-4H3
InChIKeyZLUUIWQVJHECPB-UHFFFAOYSA-N
XLogP1.49
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610003
3,9-dimethyl-7-[(4-methylphenyl)methyl]-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18525337
7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610387
1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018520
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614363
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610264
1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16623635
methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
CID 16805388
(4R)-7-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790284
7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610024
1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610242

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16615123) is 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C.
What is the InChIKey of 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is ZLUUIWQVJHECPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-5-30-11-10-27-20-22-18-17(25(20)12-15(3)23-27)19(28)26(21(29)24(18)4)13-16-8-6-14(2)7-9-16/h6-9H,5,10-13H2,1-4H3.
What are the key properties of 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 410.48 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16615123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).