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

C9H13ClN8O — CID 135573461

IUPAC2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCCN(CCCl)/N=N/C1=NC2C(=O)NC(N)=NC2=N1
InChIInChI=1S/C9H13ClN8O/c1-2-18(4-3-10)17-16-9-12-5-6(14-9)13-8(11)15-7(5)19/h5H,2-4H2,1H3,(H3,11,12,13,14,15,19)/b17-16+
InChIKeyIKDDBGWUCIFJEY-WUKNDPDISA-N
MW284.71 g/mol
LogP-0.50
Rot. Bonds4

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

2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one (PubChem CID 135573461) has the molecular formula C9H13ClN8O and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one
PubChem CID135573461
Molecular FormulaC9H13ClN8O
Molecular Weight284.71 g/mol
Exact Mass284.09
IUPAC Name2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCCN(CCCl)/N=N/C1=NC2C(=O)NC(N)=NC2=N1
InChIInChI=1S/C9H13ClN8O/c1-2-18(4-3-10)17-16-9-12-5-6(14-9)13-8(11)15-7(5)19/h5H,2-4H2,1H3,(H3,11,12,13,14,15,19)/b17-16+
InChIKeyIKDDBGWUCIFJEY-WUKNDPDISA-N
XLogP-0.50
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 5-0.50
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(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one (CID 135573461) is 2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one is CCN(CCCl)/N=N/C1=NC2C(=O)NC(N)=NC2=N1.
What is the InChIKey of 2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The InChIKey is IKDDBGWUCIFJEY-WUKNDPDISA-N. The full InChI is InChI=1S/C9H13ClN8O/c1-2-18(4-3-10)17-16-9-12-5-6(14-9)13-8(11)15-7(5)19/h5H,2-4H2,1H3,(H3,11,12,13,14,15,19)/b17-16+.
What are the key properties of 2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one?
2-amino-8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one has a molecular weight of 284.71 g/mol, XLogP of -0.50, 4 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(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one is sourced from PubChem (CID 135573461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).