5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

C16H16BrN5 — CID 171996151

IUPAC5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ncccn1)C1CCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C16H16BrN5/c1-21(16-19-6-2-7-20-16)14-5-8-22(11-14)15-4-3-13(17)9-12(15)10-18/h2-4,6-7,9,14H,5,8,11H2,1H3
InChIKeyRVLQKONMVNDPGI-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.83
Rot. Bonds3

About 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 171996151) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
PubChem CID171996151
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ncccn1)C1CCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C16H16BrN5/c1-21(16-19-6-2-7-20-16)14-5-8-22(11-14)15-4-3-13(17)9-12(15)10-18/h2-4,6-7,9,14H,5,8,11H2,1H3
InChIKeyRVLQKONMVNDPGI-UHFFFAOYSA-N
XLogP2.83
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile 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 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (CID 171996151) is 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is CN(c1ncccn1)C1CCN(c2ccc(Br)cc2C#N)C1.
What is the InChIKey of 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is RVLQKONMVNDPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c1-21(16-19-6-2-7-20-16)14-5-8-22(11-14)15-4-3-13(17)9-12(15)10-18/h2-4,6-7,9,14H,5,8,11H2,1H3.
What are the key properties of 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 358.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171996151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).