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

C16H16BrN5 — CID 171996152

IUPAC4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ncccn1)C1CCN(c2cc(Br)ccc2C#N)C1
InChIInChI=1S/C16H16BrN5/c1-21(16-19-6-2-7-20-16)14-5-8-22(11-14)15-9-13(17)4-3-12(15)10-18/h2-4,6-7,9,14H,5,8,11H2,1H3
InChIKeyLLKGNYWHLDTFSP-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.83
Rot. Bonds3

About 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile

4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 171996152) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
PubChem CID171996152
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ncccn1)C1CCN(c2cc(Br)ccc2C#N)C1
InChIInChI=1S/C16H16BrN5/c1-21(16-19-6-2-7-20-16)14-5-8-22(11-14)15-9-13(17)4-3-12(15)10-18/h2-4,6-7,9,14H,5,8,11H2,1H3
InChIKeyLLKGNYWHLDTFSP-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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile (CID 171996152) is 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is CN(c1ncccn1)C1CCN(c2cc(Br)ccc2C#N)C1.
What is the InChIKey of 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is LLKGNYWHLDTFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c1-21(16-19-6-2-7-20-16)14-5-8-22(11-14)15-9-13(17)4-3-12(15)10-18/h2-4,6-7,9,14H,5,8,11H2,1H3.
What are the key properties of 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile?
4-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 4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171996152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).