2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one

C8H11ClN8O — CID 135573460

IUPAC2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCN(CCCl)/N=N/C1=NC2C(=O)NC(N)=NC2=N1
InChIInChI=1S/C8H11ClN8O/c1-17(3-2-9)16-15-8-11-4-5(13-8)12-7(10)14-6(4)18/h4H,2-3H2,1H3,(H3,10,11,12,13,14,18)/b16-15+
InChIKeyYUQQIXWLYMDQNS-FOCLMDBBSA-N
MW270.68 g/mol
LogP-0.89
Rot. Bonds3

About 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one

2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one (PubChem CID 135573460) has the molecular formula C8H11ClN8O and a molecular weight of 270.68 g/mol. Its IUPAC name is 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one
PubChem CID135573460
Molecular FormulaC8H11ClN8O
Molecular Weight270.68 g/mol
Exact Mass270.07
IUPAC Name2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCN(CCCl)/N=N/C1=NC2C(=O)NC(N)=NC2=N1
InChIInChI=1S/C8H11ClN8O/c1-17(3-2-9)16-15-8-11-4-5(13-8)12-7(10)14-6(4)18/h4H,2-3H2,1H3,(H3,10,11,12,13,14,18)/b16-15+
InChIKeyYUQQIXWLYMDQNS-FOCLMDBBSA-N
XLogP-0.89
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one (CID 135573460) is 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one is CN(CCCl)/N=N/C1=NC2C(=O)NC(N)=NC2=N1.
What is the InChIKey of 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The InChIKey is YUQQIXWLYMDQNS-FOCLMDBBSA-N. The full InChI is InChI=1S/C8H11ClN8O/c1-17(3-2-9)16-15-8-11-4-5(13-8)12-7(10)14-6(4)18/h4H,2-3H2,1H3,(H3,10,11,12,13,14,18)/b16-15+.
What are the key properties of 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one?
2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one has a molecular weight of 270.68 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one is sourced from PubChem (CID 135573460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).