1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione

C13H19N7O2 — CID 135408719

IUPAC1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione
SMILESCC1CCCCN1/N=N/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H19N7O2/c1-8-6-4-5-7-20(8)17-16-12-14-9-10(15-12)18(2)13(22)19(3)11(9)21/h8H,4-7H2,1-3H3,(H,14,15)/b17-16+
InChIKeyHIGWGWZKJVLWIX-WUKNDPDISA-N
MW305.34 g/mol
LogP0.83
Rot. Bonds2

About 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione

1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione (PubChem CID 135408719) has the molecular formula C13H19N7O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione
PubChem CID135408719
Molecular FormulaC13H19N7O2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione
SMILESCC1CCCCN1/N=N/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H19N7O2/c1-8-6-4-5-7-20(8)17-16-12-14-9-10(15-12)18(2)13(22)19(3)11(9)21/h8H,4-7H2,1-3H3,(H,14,15)/b17-16+
InChIKeyHIGWGWZKJVLWIX-WUKNDPDISA-N
XLogP0.83
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
CID 936621
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 4525125
8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 91948340
1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione
CID 122137214
1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione
CID 7047717
1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione
CID 63711378
1,3-dimethyl-8-piperidin-3-yl-7H-purine-2,6-dione
CID 24846510
1,3-dimethyl-8-[(1-methylcyclopentyl)amino]-7H-purine-2,6-dione
CID 61369080
2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid
CID 3555222
1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione
CID 104973146
1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione
CID 114794596

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione (CID 135408719) is 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione is CC1CCCCN1/N=N/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione?
The InChIKey is HIGWGWZKJVLWIX-WUKNDPDISA-N. The full InChI is InChI=1S/C13H19N7O2/c1-8-6-4-5-7-20(8)17-16-12-14-9-10(15-12)18(2)13(22)19(3)11(9)21/h8H,4-7H2,1-3H3,(H,14,15)/b17-16+.
What are the key properties of 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione has a molecular weight of 305.34 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(E)-(2-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 135408719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).