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

C20H24N6O3 — CID 82018520

IUPAC1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C
InChIInChI=1S/C20H24N6O3/c1-13-6-5-7-15(10-13)12-25-18(27)16-17(23(3)20(25)28)21-19-24(16)11-14(2)22-26(19)8-9-29-4/h5-7,10H,8-9,11-12H2,1-4H3
InChIKeyVABDYIQMZKEMEN-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.10
Rot. Bonds5

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

1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 82018520) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID82018520
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C
InChIInChI=1S/C20H24N6O3/c1-13-6-5-7-15(10-13)12-25-18(27)16-17(23(3)20(25)28)21-19-24(16)11-14(2)22-26(19)8-9-29-4/h5-7,10H,8-9,11-12H2,1-4H3
InChIKeyVABDYIQMZKEMEN-UHFFFAOYSA-N
XLogP1.10
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615109
(4S)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51443072
1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615123
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
methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
CID 16805388
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
1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626564
1-methyl-3-[(3-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5207492
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 82018520) is 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is COCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C.
What is the InChIKey of 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is VABDYIQMZKEMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-6-5-7-15(10-13)12-25-18(27)16-17(23(3)20(25)28)21-19-24(16)11-14(2)22-26(19)8-9-29-4/h5-7,10H,8-9,11-12H2,1-4H3.
What are the key properties of 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 396.45 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 82018520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).