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

C10H15ClN8O — CID 135573462

IUPAC2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCC(C)N(CCCl)/N=N/C1=NC2C(=O)NC(N)=NC2=N1
InChIInChI=1S/C10H15ClN8O/c1-5(2)19(4-3-11)18-17-10-13-6-7(15-10)14-9(12)16-8(6)20/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,20)/b18-17+
InChIKeyRPGYORMMVKIQDX-ISLYRVAYSA-N
MW298.74 g/mol
LogP-0.12
Rot. Bonds4

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

2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one (PubChem CID 135573462) has the molecular formula C10H15ClN8O and a molecular weight of 298.74 g/mol. Its IUPAC name is 2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one
PubChem CID135573462
Molecular FormulaC10H15ClN8O
Molecular Weight298.74 g/mol
Exact Mass298.11
IUPAC Name2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCC(C)N(CCCl)/N=N/C1=NC2C(=O)NC(N)=NC2=N1
InChIInChI=1S/C10H15ClN8O/c1-5(2)19(4-3-11)18-17-10-13-6-7(15-10)14-9(12)16-8(6)20/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,20)/b18-17+
InChIKeyRPGYORMMVKIQDX-ISLYRVAYSA-N
XLogP-0.12
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 5-0.12
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(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one (CID 135573462) is 2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one?
The canonical SMILES for 2-amino-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(N)=NC2=N1.
What is the InChIKey of 2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one?
The InChIKey is RPGYORMMVKIQDX-ISLYRVAYSA-N. The full InChI is InChI=1S/C10H15ClN8O/c1-5(2)19(4-3-11)18-17-10-13-6-7(15-10)14-9(12)16-8(6)20/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,20)/b18-17+.
What are the key properties of 2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one?
2-amino-8-[(E)-[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one has a molecular weight of 298.74 g/mol, XLogP of -0.12, 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(propan-2-yl)amino]diazenyl]-1,5-dihydropurin-6-one is sourced from PubChem (CID 135573462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).