8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one

C10H14ClN7O — CID 135531899

IUPAC8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one
SMILESCC(C)N(CCCl)N=Nc1nc2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C10H14ClN7O/c1-6(2)18(4-3-11)17-16-10-14-7-8(15-10)12-5-13-9(7)19/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15,19)
InChIKeyOGBXWJXLHGQAMC-UHFFFAOYSA-N
MW283.72 g/mol
LogP1.59
Rot. Bonds5

About 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one

8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one (PubChem CID 135531899) has the molecular formula C10H14ClN7O and a molecular weight of 283.72 g/mol. Its IUPAC name is 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one
PubChem CID135531899
Molecular FormulaC10H14ClN7O
Molecular Weight283.72 g/mol
Exact Mass283.09
IUPAC Name8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one
SMILESCC(C)N(CCCl)N=Nc1nc2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C10H14ClN7O/c1-6(2)18(4-3-11)17-16-10-14-7-8(15-10)12-5-13-9(7)19/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15,19)
InChIKeyOGBXWJXLHGQAMC-UHFFFAOYSA-N
XLogP1.59
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

8-(dimethylaminodiazenyl)-1,7-dihydropurin-6-one
CID 137241497
2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one
CID 135580215
6-oxo-1,7-dihydropurine-8-sulfonamide
CID 135422177
1,7-dihydropurin-6-one
CID 135546991
6-oxo-1,7-dihydropurine-8-carbonitrile
CID 135559145
3,5-dihydropteridine-4,6-dione
CID 135755313
azane;1,7-dihydropurin-6-one
CID 158320966
8-(4-methylpiperazin-4-ium-1-yl)-1,7-dihydropurin-6-one
CID 135832656
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971962
(6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 136951542

Frequently Asked Questions

What is the IUPAC name of 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one?
The IUPAC name of 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one (CID 135531899) is 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one is CC(C)N(CCCl)N=Nc1nc2nc[nH]c(=O)c2[nH]1.
What is the InChIKey of 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one?
The InChIKey is OGBXWJXLHGQAMC-UHFFFAOYSA-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/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15,19).
What are the key properties of 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one?
8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one has a molecular weight of 283.72 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-chloroethyl(propan-2-yl)amino]diazenyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135531899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).