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

C10H13N7O2 — CID 22086588

IUPAC(1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine
SMILES[H]/N=C(N)/N=C/Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H13N7O2/c1-15-7-6(8(18)16(2)10(15)19)17(5-14-7)4-3-13-9(11)12/h3,5H,4H2,1-2H3,(H3,11,12)/b13-3+
InChIKeyNVEKWOXPTNFZPN-QLKAYGNNSA-N
MW263.26 g/mol
LogP-1.60
Rot. Bonds2

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

(1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine (PubChem CID 22086588) has the molecular formula C10H13N7O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine.

Molecular Properties

Compound Name(1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine
PubChem CID22086588
Molecular FormulaC10H13N7O2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name(1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine
SMILES[H]/N=C(N)/N=C/Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H13N7O2/c1-15-7-6(8(18)16(2)10(15)19)17(5-14-7)4-3-13-9(11)12/h3,5H,4H2,1-2H3,(H3,11,12)/b13-3+
InChIKeyNVEKWOXPTNFZPN-QLKAYGNNSA-N
XLogP-1.60
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine
CID 59899189
2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine
CID 22086587
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 (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine?
The IUPAC name of (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine (CID 22086588) is (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine.
What is the SMILES notation for (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine?
The canonical SMILES for (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine is [H]/N=C(N)/N=C/Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine?
The InChIKey is NVEKWOXPTNFZPN-QLKAYGNNSA-N. The full InChI is InChI=1S/C10H13N7O2/c1-15-7-6(8(18)16(2)10(15)19)17(5-14-7)4-3-13-9(11)12/h3,5H,4H2,1-2H3,(H3,11,12)/b13-3+.
What are the key properties of (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine?
(1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine has a molecular weight of 263.26 g/mol, XLogP of -1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]guanidine is sourced from PubChem (CID 22086588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).