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

C22H19FN6O2 — CID 3456589

IUPAC1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H19FN6O2/c1-26-19-18(20(30)27(2)22(26)31)28-13-17(15-8-10-16(23)11-9-15)25-29(21(28)24-19)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyXOBIUUICYRYQMS-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.00
Rot. Bonds3

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

1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 3456589) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID3456589
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H19FN6O2/c1-26-19-18(20(30)27(2)22(26)31)28-13-17(15-8-10-16(23)11-9-15)25-29(21(28)24-19)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyXOBIUUICYRYQMS-UHFFFAOYSA-N
XLogP2.00
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898
3-(4-fluorophenyl)-7,9-dimethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798141
3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626762
7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626712
3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614631
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-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 4106507
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-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610316
3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626564

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 3456589) is 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is XOBIUUICYRYQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-26-19-18(20(30)27(2)22(26)31)28-13-17(15-8-10-16(23)11-9-15)25-29(21(28)24-19)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 418.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 3456589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).