2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile

C19H23BrN6 — CID 172902260

IUPAC2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(N(C)C2CCCN(c3ccc(C#N)c(Br)c3)C2)n1
InChIInChI=1S/C19H23BrN6/c1-24(2)19-22-9-8-18(23-19)25(3)16-5-4-10-26(13-16)15-7-6-14(12-21)17(20)11-15/h6-9,11,16H,4-5,10,13H2,1-3H3
InChIKeyZGPMGADQGOPCGS-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.28
Rot. Bonds4

About 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile

2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile (PubChem CID 172902260) has the molecular formula C19H23BrN6 and a molecular weight of 415.34 g/mol. Its IUPAC name is 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
PubChem CID172902260
Molecular FormulaC19H23BrN6
Molecular Weight415.34 g/mol
Exact Mass414.12
IUPAC Name2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(N(C)C2CCCN(c3ccc(C#N)c(Br)c3)C2)n1
InChIInChI=1S/C19H23BrN6/c1-24(2)19-22-9-8-18(23-19)25(3)16-5-4-10-26(13-16)15-7-6-14(12-21)17(20)11-15/h6-9,11,16H,4-5,10,13H2,1-3H3
InChIKeyZGPMGADQGOPCGS-UHFFFAOYSA-N
XLogP3.28
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172881469
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171999500
2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 175649978
2-N,2-N,4-N-trimethyl-4-N-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine
CID 172899884
3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 175651497
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107276465
4-N-cyclobutyl-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 126857010
3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
CID 172903180
4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
CID 172902299
4-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172893269

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile (CID 172902260) is 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile is CN(C)c1nccc(N(C)C2CCCN(c3ccc(C#N)c(Br)c3)C2)n1.
What is the InChIKey of 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
The InChIKey is ZGPMGADQGOPCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6/c1-24(2)19-22-9-8-18(23-19)25(3)16-5-4-10-26(13-16)15-7-6-14(12-21)17(20)11-15/h6-9,11,16H,4-5,10,13H2,1-3H3.
What are the key properties of 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile?
2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile has a molecular weight of 415.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 172902260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).