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

C10H14ClN7O — CID 135573456

IUPAC8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCC(C)N(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1
InChIInChI=1S/C10H14ClN7O/c1-6(2)18(4-3-11)17-16-10-14-7-8(15-10)12-5-13-9(7)19/h5-7H,3-4H2,1-2H3,(H,12,13,14,15,19)/b17-16+
InChIKeyGWYPKVJMUIFFNA-WUKNDPDISA-N
MW283.72 g/mol
LogP0.60
Rot. Bonds4

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

8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one (PubChem CID 135573456) has the molecular formula C10H14ClN7O and a molecular weight of 283.72 g/mol. Its IUPAC name is 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one
PubChem CID135573456
Molecular FormulaC10H14ClN7O
Molecular Weight283.72 g/mol
Exact Mass283.09
IUPAC Name8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCC(C)N(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1
InChIInChI=1S/C10H14ClN7O/c1-6(2)18(4-3-11)17-16-10-14-7-8(15-10)12-5-13-9(7)19/h5-7H,3-4H2,1-2H3,(H,12,13,14,15,19)/b17-16+
InChIKeyGWYPKVJMUIFFNA-WUKNDPDISA-N
XLogP0.60
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one?
The IUPAC name of 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one (CID 135573456) is 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one.
What is the SMILES notation for 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one?
The canonical SMILES for 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one is CC(C)N(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1.
What is the InChIKey of 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one?
The InChIKey is GWYPKVJMUIFFNA-WUKNDPDISA-N. The full InChI is InChI=1S/C10H14ClN7O/c1-6(2)18(4-3-11)17-16-10-14-7-8(15-10)12-5-13-9(7)19/h5-7H,3-4H2,1-2H3,(H,12,13,14,15,19)/b17-16+.
What are the key properties of 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one?
8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one has a molecular weight of 283.72 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one is sourced from PubChem (CID 135573456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).