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

C22H20N6O2 — CID 5181898

IUPAC1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H20N6O2/c1-25-19-18(20(29)26(2)22(25)30)27-14-17(16-11-7-4-8-12-16)24-28(21(27)23-19)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyBXMLQGXZDOHFON-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.86
Rot. Bonds3

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

1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 5181898) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID5181898
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H20N6O2/c1-25-19-18(20(29)26(2)22(25)30)27-14-17(16-11-7-4-8-12-16)24-28(21(27)23-19)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyBXMLQGXZDOHFON-UHFFFAOYSA-N
XLogP1.86
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3456589
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
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-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
1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 4106507
1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626564
3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
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-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614631

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 5181898) is 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is BXMLQGXZDOHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-25-19-18(20(29)26(2)22(25)30)27-14-17(16-11-7-4-8-12-16)24-28(21(27)23-19)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 400.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 5181898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).