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

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Related Compounds

4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997781
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile
CID 156814785
4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
CID 172902299
2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 171328145
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996131
5-bromo-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 76848472
3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996157
N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
CID 96525946

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).