N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide

C12H18N6O — CID 177315695

IUPACN'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
SMILESCCCCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21
InChIInChI=1S/C12H18N6O/c1-4-5-6-18-8-13-9-10(18)15-12(16-11(9)19)14-7-17(2)3/h7-8H,4-6H2,1-3H3,(H,15,16,19)/b14-7+
InChIKeyYBKDYBNJOSJZLL-VGOFMYFVSA-N
MW262.32 g/mol
LogP1.14
Rot. Bonds5

About N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide

N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 177315695) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
PubChem CID177315695
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC NameN'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
SMILESCCCCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21
InChIInChI=1S/C12H18N6O/c1-4-5-6-18-8-13-9-10(18)15-12(16-11(9)19)14-7-17(2)3/h7-8H,4-6H2,1-3H3,(H,15,16,19)/b14-7+
InChIKeyYBKDYBNJOSJZLL-VGOFMYFVSA-N
XLogP1.14
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide (CID 177315695) is N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide is CCCCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21.
What is the InChIKey of N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is YBKDYBNJOSJZLL-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H18N6O/c1-4-5-6-18-8-13-9-10(18)15-12(16-11(9)19)14-7-17(2)3/h7-8H,4-6H2,1-3H3,(H,15,16,19)/b14-7+.
What are the key properties of N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide?
N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 262.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 177315695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).