7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C21H24N6O2 — CID 16615109

IUPAC7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(C)c2)n(C)c1=O
InChIInChI=1S/C21H24N6O2/c1-5-6-10-25-19(28)17-18(24(4)21(25)29)22-20-26(17)12-15(3)23-27(20)13-16-9-7-8-14(2)11-16/h5-9,11H,10,12-13H2,1-4H3/b6-5+
InChIKeyOZQMMSUYBGTIRX-AATRIKPKSA-N
MW392.46 g/mol
LogP2.18
Rot. Bonds4

About 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16615109) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16615109
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(C)c2)n(C)c1=O
InChIInChI=1S/C21H24N6O2/c1-5-6-10-25-19(28)17-18(24(4)21(25)29)22-20-26(17)12-15(3)23-27(20)13-16-9-7-8-14(2)11-16/h5-9,11H,10,12-13H2,1-4H3/b6-5+
InChIKeyOZQMMSUYBGTIRX-AATRIKPKSA-N
XLogP2.18
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
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-[(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
7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610387
7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626712
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
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-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610024
3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626762
(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441917
7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610186
1-benzyl-3,9-dimethyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;7-[(E)-but-2-enyl]-3,9-dimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;1-[(E)-but-2-enyl]-3,9-dimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,9-dimethyl-1-prop-2-enyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,4,9-trimethyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 161455298

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 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) is 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C/C=C/Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(C)c2)n(C)c1=O.
What is the InChIKey of 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is OZQMMSUYBGTIRX-AATRIKPKSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-5-6-10-25-19(28)17-18(24(4)21(25)29)22-20-26(17)12-15(3)23-27(20)13-16-9-7-8-14(2)11-16/h5-9,11H,10,12-13H2,1-4H3/b6-5+.
What are the key properties of 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 392.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16615109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).