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

C22H22N6O2 — CID 16610186

IUPAC7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C22H22N6O2/c1-4-26-20(29)18-19(25(3)22(26)30)23-21-27(18)12-14(2)24-28(21)13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12-13H2,1-3H3
InChIKeyRCRJKGYKJNAZDD-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.47
Rot. Bonds3

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

7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16610186) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16610186
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C22H22N6O2/c1-4-26-20(29)18-19(25(3)22(26)30)23-21-27(18)12-14(2)24-28(21)13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12-13H2,1-3H3
InChIKeyRCRJKGYKJNAZDD-UHFFFAOYSA-N
XLogP2.47
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609772
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
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
7-ethyl-3,9-dimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16805354
3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615109
methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
CID 16805388
1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018520
9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3342551
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
(7R)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41000336

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16610186) is 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is RCRJKGYKJNAZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-4-26-20(29)18-19(25(3)22(26)30)23-21-27(18)12-14(2)24-28(21)13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 402.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16610186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).