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

C18H28N6O2 — CID 16610247

IUPAC3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CCC)c(=O)n1C
InChIInChI=1S/C18H28N6O2/c1-7-9-22-15(25)13-14(21(6)17(22)26)19-16-23(13)11-12(18(3,4)5)20-24(16)10-8-2/h7-11H2,1-6H3
InChIKeyHXHDBVRNWDXVGE-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.94
Rot. Bonds4

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

3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16610247) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16610247
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CCC)c(=O)n1C
InChIInChI=1S/C18H28N6O2/c1-7-9-22-15(25)13-14(21(6)17(22)26)19-16-23(13)11-12(18(3,4)5)20-24(16)10-8-2/h7-11H2,1-6H3
InChIKeyHXHDBVRNWDXVGE-UHFFFAOYSA-N
XLogP1.94
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626715
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]-3-tert-butyl-1-ethyl-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018517
3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798113
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 17483668
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626564
6-benzyl-4-methyl-2-propyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 22549989
7-ethyl-3,9-dimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16805354
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-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610186
9-(4-methoxyphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3790846

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16610247) is 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CCC)c(=O)n1C.
What is the InChIKey of 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is HXHDBVRNWDXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-7-9-22-15(25)13-14(21(6)17(22)26)19-16-23(13)11-12(18(3,4)5)20-24(16)10-8-2/h7-11H2,1-6H3.
What are the key properties of 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 360.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16610247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).