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

C20H23FN6O3 — CID 16610003

IUPAC1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C20H23FN6O3/c1-4-30-10-9-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-5-7-15(21)8-6-14/h5-8H,4,9-12H2,1-3H3
InChIKeyVIOOJMZVQINGIT-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.32
Rot. Bonds6

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

1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16610003) has the molecular formula C20H23FN6O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16610003
Molecular FormulaC20H23FN6O3
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C20H23FN6O3/c1-4-30-10-9-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-5-7-15(21)8-6-14/h5-8H,4,9-12H2,1-3H3
InChIKeyVIOOJMZVQINGIT-UHFFFAOYSA-N
XLogP1.32
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.32
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)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615123
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
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
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-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
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
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954845
3-(2-ethoxyethyl)-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4859272

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16610003) is 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C.
What is the InChIKey of 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is VIOOJMZVQINGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3/c1-4-30-10-9-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-5-7-15(21)8-6-14/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 414.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16610003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).