3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile

C13H20N4 — CID 75432376

IUPAC3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile
SMILESCCC(CC)CN(CCC#N)c1ncccn1
InChIInChI=1S/C13H20N4/c1-3-12(4-2)11-17(10-5-7-14)13-15-8-6-9-16-13/h6,8-9,12H,3-5,10-11H2,1-2H3
InChIKeyBTGCLDXAGPOJFA-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.63
Rot. Bonds7

About 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile

3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile (PubChem CID 75432376) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile
PubChem CID75432376
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile
SMILESCCC(CC)CN(CCC#N)c1ncccn1
InChIInChI=1S/C13H20N4/c1-3-12(4-2)11-17(10-5-7-14)13-15-8-6-9-16-13/h6,8-9,12H,3-5,10-11H2,1-2H3
InChIKeyBTGCLDXAGPOJFA-UHFFFAOYSA-N
XLogP2.63
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile?
The IUPAC name of 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile (CID 75432376) is 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile is CCC(CC)CN(CCC#N)c1ncccn1.
What is the InChIKey of 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile?
The InChIKey is BTGCLDXAGPOJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-3-12(4-2)11-17(10-5-7-14)13-15-8-6-9-16-13/h6,8-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile?
3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylbutyl(pyrimidin-2-yl)amino]propanenitrile is sourced from PubChem (CID 75432376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).