3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

C13H19N7O — CID 19141479

IUPAC3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCOCCNc1ncnc(N(CCC#N)CCC#N)c1N
InChIInChI=1S/C13H19N7O/c1-21-9-6-17-12-11(16)13(19-10-18-12)20(7-2-4-14)8-3-5-15/h10H,2-3,6-9,16H2,1H3,(H,17,18,19)
InChIKeyAEKJSKJPMIGLJE-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.75
Rot. Bonds9

About 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 19141479) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID19141479
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCOCCNc1ncnc(N(CCC#N)CCC#N)c1N
InChIInChI=1S/C13H19N7O/c1-21-9-6-17-12-11(16)13(19-10-18-12)20(7-2-4-14)8-3-5-15/h10H,2-3,6-9,16H2,1H3,(H,17,18,19)
InChIKeyAEKJSKJPMIGLJE-UHFFFAOYSA-N
XLogP0.75
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 19141479) is 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is COCCNc1ncnc(N(CCC#N)CCC#N)c1N.
What is the InChIKey of 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is AEKJSKJPMIGLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O/c1-21-9-6-17-12-11(16)13(19-10-18-12)20(7-2-4-14)8-3-5-15/h10H,2-3,6-9,16H2,1H3,(H,17,18,19).
What are the key properties of 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 289.34 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 19141479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).