1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione

C15H16N6O2 — CID 21285790

IUPAC1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
SMILESC/N=N/Cc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C15H16N6O2/c1-16-17-8-9-4-6-10(7-5-9)12-18-11-13(19-12)20(2)15(23)21(3)14(11)22/h4-7H,8H2,1-3H3,(H,18,19)/b17-16+
InChIKeyUHHIXLZPPUORIB-WUKNDPDISA-N
MW312.33 g/mol
LogP1.21
Rot. Bonds3

About 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione

1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione (PubChem CID 21285790) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
PubChem CID21285790
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
SMILESC/N=N/Cc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C15H16N6O2/c1-16-17-8-9-4-6-10(7-5-9)12-18-11-13(19-12)20(2)15(23)21(3)14(11)22/h4-7H,8H2,1-3H3,(H,18,19)/b17-16+
InChIKeyUHHIXLZPPUORIB-WUKNDPDISA-N
XLogP1.21
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione (CID 21285790) is 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione is C/N=N/Cc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione?
The InChIKey is UHHIXLZPPUORIB-WUKNDPDISA-N. The full InChI is InChI=1S/C15H16N6O2/c1-16-17-8-9-4-6-10(7-5-9)12-18-11-13(19-12)20(2)15(23)21(3)14(11)22/h4-7H,8H2,1-3H3,(H,18,19)/b17-16+.
What are the key properties of 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione has a molecular weight of 312.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 21285790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).