4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile

C11H9BrN6 — CID 107801777

IUPAC4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cc(N)nc(N)n1
InChIInChI=1S/C11H9BrN6/c12-7-2-1-6(5-13)8(3-7)16-10-4-9(14)17-11(15)18-10/h1-4H,(H5,14,15,16,17,18)
InChIKeyZCNRZSCXNCMHCC-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.02
Rot. Bonds2

About 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile

4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile (PubChem CID 107801777) has the molecular formula C11H9BrN6 and a molecular weight of 305.14 g/mol. Its IUPAC name is 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
PubChem CID107801777
Molecular FormulaC11H9BrN6
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cc(N)nc(N)n1
InChIInChI=1S/C11H9BrN6/c12-7-2-1-6(5-13)8(3-7)16-10-4-9(14)17-11(15)18-10/h1-4H,(H5,14,15,16,17,18)
InChIKeyZCNRZSCXNCMHCC-UHFFFAOYSA-N
XLogP2.02
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
2-[(6-amino-2-pyridinyl)amino]-4-bromobenzonitrile
CID 114002797
2-[(4-amino-6-bromopyrimidin-2-yl)amino]-4-bromobenzonitrile
CID 107801678
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-bromobenzonitrile
CID 107801715
2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713041
4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107800105
4-bromo-2-[(5-bromo-6-methyl-2-pyridinyl)amino]benzonitrile
CID 114047759
2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile
CID 82698177
4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 107801776
2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801722
4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 107801773

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile (CID 107801777) is 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Br)cc1Nc1cc(N)nc(N)n1.
What is the InChIKey of 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile?
The InChIKey is ZCNRZSCXNCMHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6/c12-7-2-1-6(5-13)8(3-7)16-10-4-9(14)17-11(15)18-10/h1-4H,(H5,14,15,16,17,18).
What are the key properties of 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile?
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile has a molecular weight of 305.14 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107801777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).