ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate

C20H22N6O4 — CID 3064807

IUPACethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CC)n(C)c1=O
InChIInChI=1S/C20H22N6O4/c1-4-26-19-21-17-16(24(19)11-14(22-26)13-9-7-6-8-10-13)18(28)25(20(29)23(17)3)12-15(27)30-5-2/h6-10H,4-5,11-12H2,1-3H3
InChIKeyYQIPZRKYFGZWER-UHFFFAOYSA-N
MW410.43 g/mol
LogP0.70
Rot. Bonds5

About ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate

ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate (PubChem CID 3064807) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate
PubChem CID3064807
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Nameethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CC)n(C)c1=O
InChIInChI=1S/C20H22N6O4/c1-4-26-19-21-17-16(24(19)11-14(22-26)13-9-7-6-8-10-13)18(28)25(20(29)23(17)3)12-15(27)30-5-2/h6-10H,4-5,11-12H2,1-3H3
InChIKeyYQIPZRKYFGZWER-UHFFFAOYSA-N
XLogP0.70
TPSA103.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate?
The IUPAC name of 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) is ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate?
The canonical SMILES for ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate is CCOC(=O)Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CC)n(C)c1=O.
What is the InChIKey of ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate?
The InChIKey is YQIPZRKYFGZWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-4-26-19-21-17-16(24(19)11-14(22-26)13-9-7-6-8-10-13)18(28)25(20(29)23(17)3)12-15(27)30-5-2/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate?
ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate has a molecular weight of 410.43 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate is sourced from PubChem (CID 3064807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).