7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C16H22N6O2 — CID 17483668

IUPAC7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC=CCN1N=C(C)Cn2c1nc1c2c(=O)n(CCCC)c(=O)n1C
InChIInChI=1S/C16H22N6O2/c1-5-7-9-20-14(23)12-13(19(4)16(20)24)17-15-21(12)10-11(3)18-22(15)8-6-2/h6H,2,5,7-10H2,1,3-4H3
InChIKeyFLTZTSUUGVETHO-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.08
Rot. Bonds5

About 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 17483668) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID17483668
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC=CCN1N=C(C)Cn2c1nc1c2c(=O)n(CCCC)c(=O)n1C
InChIInChI=1S/C16H22N6O2/c1-5-7-9-20-14(23)12-13(19(4)16(20)24)17-15-21(12)10-11(3)18-22(15)8-6-2/h6H,2,5,7-10H2,1,3-4H3
InChIKeyFLTZTSUUGVETHO-UHFFFAOYSA-N
XLogP1.08
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

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
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
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-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41455153
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-ethyl-3,9-dimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16805354
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
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
3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610247
3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454986

Frequently Asked Questions

What is the IUPAC name of 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 17483668) is 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(CCCC)c(=O)n1C.
What is the InChIKey of 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is FLTZTSUUGVETHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-5-7-9-20-14(23)12-13(19(4)16(20)24)17-15-21(12)10-11(3)18-22(15)8-6-2/h6H,2,5,7-10H2,1,3-4H3.
What are the key properties of 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 330.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 17483668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).