2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine

C10H14N8O2 — CID 22086587

IUPAC2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine
SMILESCn1c(=O)c2c(ncn2C/C=N/N=C(N)N)n(C)c1=O
InChIInChI=1S/C10H14N8O2/c1-16-7-6(8(19)17(2)10(16)20)18(5-13-7)4-3-14-15-9(11)12/h3,5H,4H2,1-2H3,(H4,11,12,15)/b14-3+
InChIKeyQLYAWPJBYZPCJI-LZWSPWQCSA-N
MW278.28 g/mol
LogP-2.31
Rot. Bonds3

About 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine

2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine (PubChem CID 22086587) has the molecular formula C10H14N8O2 and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine
PubChem CID22086587
Molecular FormulaC10H14N8O2
Molecular Weight278.28 g/mol
Exact Mass278.12
IUPAC Name2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine
SMILESCn1c(=O)c2c(ncn2C/C=N/N=C(N)N)n(C)c1=O
InChIInChI=1S/C10H14N8O2/c1-16-7-6(8(19)17(2)10(16)20)18(5-13-7)4-3-14-15-9(11)12/h3,5H,4H2,1-2H3,(H4,11,12,15)/b14-3+
InChIKeyQLYAWPJBYZPCJI-LZWSPWQCSA-N
XLogP-2.31
TPSA138.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine
CID 59899189
(1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine
CID 22086588
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
CID 3057490
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
CID 3294503
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine (CID 22086587) is 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine is Cn1c(=O)c2c(ncn2C/C=N/N=C(N)N)n(C)c1=O.
What is the InChIKey of 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine?
The InChIKey is QLYAWPJBYZPCJI-LZWSPWQCSA-N. The full InChI is InChI=1S/C10H14N8O2/c1-16-7-6(8(19)17(2)10(16)20)18(5-13-7)4-3-14-15-9(11)12/h3,5H,4H2,1-2H3,(H4,11,12,15)/b14-3+.
What are the key properties of 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine?
2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine has a molecular weight of 278.28 g/mol, XLogP of -2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine is sourced from PubChem (CID 22086587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).