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

C23H22N6O3 — CID 3480782

IUPAC1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOc1cccc(C2=NN(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)c1
InChIInChI=1S/C23H22N6O3/c1-26-20-19(21(30)27(2)23(26)31)28-14-18(16-10-7-11-17(12-16)32-3)25-29(22(28)24-20)13-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3
InChIKeyXDCCFHQNMFRIDI-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.87
Rot. Bonds4

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

1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 3480782) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID3480782
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOc1cccc(C2=NN(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)c1
InChIInChI=1S/C23H22N6O3/c1-26-20-19(21(30)27(2)23(26)31)28-14-18(16-10-7-11-17(12-16)32-3)25-29(22(28)24-20)13-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3
InChIKeyXDCCFHQNMFRIDI-UHFFFAOYSA-N
XLogP1.87
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
CID 6448749
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(4-methoxy-2,3-dimethylphenyl)ethenyl)-7-methyl-1,3-dipropyl-, (E)-
CID 6448777
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119
8-(3-Methoxybenzyloxy)caffeine
CID 658198

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 3480782) is 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is COc1cccc(C2=NN(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is XDCCFHQNMFRIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-26-20-19(21(30)27(2)23(26)31)28-14-18(16-10-7-11-17(12-16)32-3)25-29(22(28)24-20)13-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 430.47 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 3480782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).