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

C20H24N6O4 — CID 16626564

IUPAC1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(CCOC)c(=O)n1C
InChIInChI=1S/C20H24N6O4/c1-23-17-16(18(27)24(20(23)28)9-11-29-2)25-13-15(14-7-5-4-6-8-14)22-26(10-12-30-3)19(25)21-17/h4-8H,9-13H2,1-3H3
InChIKeyGCYOIOYJSJACMC-UHFFFAOYSA-N
MW412.45 g/mol
LogP0.41
Rot. Bonds7

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

1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16626564) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16626564
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(CCOC)c(=O)n1C
InChIInChI=1S/C20H24N6O4/c1-23-17-16(18(27)24(20(23)28)9-11-29-2)25-13-15(14-7-5-4-6-8-14)22-26(10-12-30-3)19(25)21-17/h4-8H,9-13H2,1-3H3
InChIKeyGCYOIOYJSJACMC-UHFFFAOYSA-N
XLogP0.41
TPSA95.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate
CID 3064807
1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898
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
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018520
7,9-dimethyl-3-phenyl-1-[(Z)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 98384947
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
3-(4-fluorophenyl)-7,9-dimethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798141
7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626712
1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3480782
1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3456589
3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798113

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16626564) is 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is COCCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(CCOC)c(=O)n1C.
What is the InChIKey of 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is GCYOIOYJSJACMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-23-17-16(18(27)24(20(23)28)9-11-29-2)25-13-15(14-7-5-4-6-8-14)22-26(10-12-30-3)19(25)21-17/h4-8H,9-13H2,1-3H3.
What are the key properties of 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 412.45 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16626564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).