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

C16H16N6O2 — CID 3064957

IUPAC3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(c2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1C
InChIInChI=1S/C16H16N6O2/c1-9-10(2)21-12-13(20(3)16(24)18-14(12)23)17-15(21)22(19-9)11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,18,23,24)
InChIKeyUZXPWOUZKUITTC-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.51
Rot. Bonds1

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

3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 3064957) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID3064957
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(c2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1C
InChIInChI=1S/C16H16N6O2/c1-9-10(2)21-12-13(20(3)16(24)18-14(12)23)17-15(21)22(19-9)11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,18,23,24)
InChIKeyUZXPWOUZKUITTC-UHFFFAOYSA-N
XLogP1.51
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 3064957) is 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(c2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1C.
What is the InChIKey of 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is UZXPWOUZKUITTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-9-10(2)21-12-13(20(3)16(24)18-14(12)23)17-15(21)22(19-9)11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,18,23,24).
What are the key properties of 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 324.34 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9-trimethyl-1-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 3064957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).