3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C16H24N6O3 — CID 16798113

IUPAC3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C16H24N6O3/c1-16(2,3)10-9-21-11-12(19(4)15(24)20(5)13(11)23)17-14(21)22(18-10)7-8-25-6/h7-9H2,1-6H3
InChIKeyKNGNPFGQPYYEAG-UHFFFAOYSA-N
MW348.41 g/mol
LogP0.30
Rot. Bonds3

About 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16798113) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16798113
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C16H24N6O3/c1-16(2,3)10-9-21-11-12(19(4)15(24)20(5)13(11)23)17-14(21)22(18-10)7-8-25-6/h7-9H2,1-6H3
InChIKeyKNGNPFGQPYYEAG-UHFFFAOYSA-N
XLogP0.30
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610247
3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626715
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41455153
7-[(E)-but-2-enyl]-3-tert-butyl-1-ethyl-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018517
1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626564
10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 110175634
1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018520
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
1-(3,3-dimethyl-2-oxobutyl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018503
1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609772
1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16798113) is 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is COCCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is KNGNPFGQPYYEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-16(2,3)10-9-21-11-12(19(4)15(24)20(5)13(11)23)17-14(21)22(18-10)7-8-25-6/h7-9H2,1-6H3.
What are the key properties of 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 348.41 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16798113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).