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

C19H20N6O4 — CID 16805388

IUPACmethyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
SMILESCOC(=O)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C19H20N6O4/c1-12-9-23-15-16(20-18(23)25(21-12)11-14(26)29-3)22(2)19(28)24(17(15)27)10-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
InChIKeyQPMFKVJJIJIXBE-UHFFFAOYSA-N
MW396.41 g/mol
LogP0.31
Rot. Bonds4

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

methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate (PubChem CID 16805388) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
PubChem CID16805388
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Namemethyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
SMILESCOC(=O)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C19H20N6O4/c1-12-9-23-15-16(20-18(23)25(21-12)11-14(26)29-3)22(2)19(28)24(17(15)27)10-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
InChIKeyQPMFKVJJIJIXBE-UHFFFAOYSA-N
XLogP0.31
TPSA103.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610264
1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018520
1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615123
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-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614363
1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610003
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
methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 40537614
7-[(2-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610463
1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610242
7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610186
methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
CID 5168390

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate?
The IUPAC name of methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate (CID 16805388) is methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate?
The canonical SMILES for methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate is COC(=O)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C.
What is the InChIKey of methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate?
The InChIKey is QPMFKVJJIJIXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-12-9-23-15-16(20-18(23)25(21-12)11-14(26)29-3)22(2)19(28)24(17(15)27)10-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3.
What are the key properties of methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate?
methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate has a molecular weight of 396.41 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate is sourced from PubChem (CID 16805388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).