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

C16H16BrN5 — CID 172881469

IUPAC2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ccncn1)C1CCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C16H16BrN5/c1-21(16-4-6-19-11-20-16)14-5-7-22(10-14)13-3-2-12(9-18)15(17)8-13/h2-4,6,8,11,14H,5,7,10H2,1H3
InChIKeyORLLUGVIEUWEGM-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.83
Rot. Bonds3

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

2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 172881469) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
PubChem CID172881469
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ccncn1)C1CCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C16H16BrN5/c1-21(16-4-6-19-11-20-16)14-5-7-22(10-14)13-3-2-12(9-18)15(17)8-13/h2-4,6,8,11,14H,5,7,10H2,1H3
InChIKeyORLLUGVIEUWEGM-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

2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 172881568
2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172902260
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171996899
4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171999500
5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997781
2-[3-[cyclopropyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171993359
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107276465
4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
CID 172902299
N-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 171993072
4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171589129

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile (CID 172881469) is 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile is CN(c1ccncn1)C1CCN(c2ccc(C#N)c(Br)c2)C1.
What is the InChIKey of 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is ORLLUGVIEUWEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c1-21(16-4-6-19-11-20-16)14-5-7-22(10-14)13-3-2-12(9-18)15(17)8-13/h2-4,6,8,11,14H,5,7,10H2,1H3.
What are the key properties of 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile?
2-bromo-4-[3-[methyl(pyrimidin-4-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 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 172881469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).