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

C17H24N6O2 — CID 41455153

IUPAC3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC=CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC)n(C)c1=O
InChIInChI=1S/C17H24N6O2/c1-7-9-21-14(24)12-13(20(6)16(21)25)18-15-22(12)10-11(17(3,4)5)19-23(15)8-2/h7H,1,8-10H2,2-6H3
InChIKeyOJNIJOFQZMRIPH-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.32
Rot. Bonds3

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

3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 41455153) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID41455153
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC=CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC)n(C)c1=O
InChIInChI=1S/C17H24N6O2/c1-7-9-21-14(24)12-13(20(6)16(21)25)18-15-22(12)10-11(17(3,4)5)19-23(15)8-2/h7H,1,8-10H2,2-6H3
InChIKeyOJNIJOFQZMRIPH-UHFFFAOYSA-N
XLogP1.32
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

7-[(E)-but-2-enyl]-3-tert-butyl-1-ethyl-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018517
3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610247
3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626715
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 17483668
3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798113
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
3,9-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-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610463
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
3,9-dimethyl-7-prop-2-enyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454986
7-ethyl-3,9-dimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16805354
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 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) is 3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C=CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC)n(C)c1=O.
What is the InChIKey of 3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is OJNIJOFQZMRIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-7-9-21-14(24)12-13(20(6)16(21)25)18-15-22(12)10-11(17(3,4)5)19-23(15)8-2/h7H,1,8-10H2,2-6H3.
What are the key properties of 3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 344.42 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 41455153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).