7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione

C13H20N6O2 — CID 58244996

IUPAC7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNC2=NC3C(C(=O)N(C(C)(C)C)C(=O)N3C)N2C1
InChIInChI=1S/C13H20N6O2/c1-7-6-18-8-9(14-11(18)16-15-7)17(5)12(21)19(10(8)20)13(2,3)4/h8-9H,6H2,1-5H3,(H,14,16)
InChIKeyLWEXZIWXBXZVGX-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.02
Rot. Bonds

About 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione

7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 58244996) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID58244996
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNC2=NC3C(C(=O)N(C(C)(C)C)C(=O)N3C)N2C1
InChIInChI=1S/C13H20N6O2/c1-7-6-18-8-9(14-11(18)16-15-7)17(5)12(21)19(10(8)20)13(2,3)4/h8-9H,6H2,1-5H3,(H,14,16)
InChIKeyLWEXZIWXBXZVGX-UHFFFAOYSA-N
XLogP0.02
TPSA80.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione (CID 58244996) is 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NNC2=NC3C(C(=O)N(C(C)(C)C)C(=O)N3C)N2C1.
What is the InChIKey of 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is LWEXZIWXBXZVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-7-6-18-8-9(14-11(18)16-15-7)17(5)12(21)19(10(8)20)13(2,3)4/h8-9H,6H2,1-5H3,(H,14,16).
What are the key properties of 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 292.34 g/mol, XLogP of 0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 58244996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).