3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile

C9H11BrN4 — CID 64830112

IUPAC3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile
SMILESCN(C)c1nccc(C(C#N)CBr)n1
InChIInChI=1S/C9H11BrN4/c1-14(2)9-12-4-3-8(13-9)7(5-10)6-11/h3-4,7H,5H2,1-2H3
InChIKeyWHZULIJFJHBHIE-UHFFFAOYSA-N
MW255.12 g/mol
LogP1.54
Rot. Bonds3

About 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile

3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile (PubChem CID 64830112) has the molecular formula C9H11BrN4 and a molecular weight of 255.12 g/mol. Its IUPAC name is 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile
PubChem CID64830112
Molecular FormulaC9H11BrN4
Molecular Weight255.12 g/mol
Exact Mass254.02
IUPAC Name3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile
SMILESCN(C)c1nccc(C(C#N)CBr)n1
InChIInChI=1S/C9H11BrN4/c1-14(2)9-12-4-3-8(13-9)7(5-10)6-11/h3-4,7H,5H2,1-2H3
InChIKeyWHZULIJFJHBHIE-UHFFFAOYSA-N
XLogP1.54
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]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-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile?
The IUPAC name of 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile (CID 64830112) is 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile.
What is the SMILES notation for 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile?
The canonical SMILES for 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile is CN(C)c1nccc(C(C#N)CBr)n1.
What is the InChIKey of 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile?
The InChIKey is WHZULIJFJHBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4/c1-14(2)9-12-4-3-8(13-9)7(5-10)6-11/h3-4,7H,5H2,1-2H3.
What are the key properties of 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile?
3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile has a molecular weight of 255.12 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(dimethylamino)pyrimidin-4-yl]propanenitrile is sourced from PubChem (CID 64830112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).