2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile

C12H10BrN5S — CID 82713041

IUPAC2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile
SMILESCSc1nc(N)cc(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C12H10BrN5S/c1-19-12-17-10(15)5-11(18-12)16-9-3-2-8(13)4-7(9)6-14/h2-5H,1H3,(H3,15,16,17,18)
InChIKeyLQGLYJKMRAZOPA-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.16
Rot. Bonds3

About 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile

2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile (PubChem CID 82713041) has the molecular formula C12H10BrN5S and a molecular weight of 336.22 g/mol. Its IUPAC name is 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile
PubChem CID82713041
Molecular FormulaC12H10BrN5S
Molecular Weight336.22 g/mol
Exact Mass334.98
IUPAC Name2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile
SMILESCSc1nc(N)cc(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C12H10BrN5S/c1-19-12-17-10(15)5-11(18-12)16-9-3-2-8(13)4-7(9)6-14/h2-5H,1H3,(H3,15,16,17,18)
InChIKeyLQGLYJKMRAZOPA-UHFFFAOYSA-N
XLogP3.16
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 107801776
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
CID 107801777
2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-5-bromobenzonitrile
CID 82698177
2-[(3-amino-6-methyl-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82702336
3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
CID 107795536
4-N-(2-iodophenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80763261
4-N-(4-bromo-2-chlorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80771354
4-N-(2-ethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80761502
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
2-[(6-amino-2-pyridinyl)amino]-4-bromobenzonitrile
CID 114002797
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile
CID 82713039

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile?
The IUPAC name of 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile (CID 82713041) is 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile is CSc1nc(N)cc(Nc2ccc(Br)cc2C#N)n1.
What is the InChIKey of 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile?
The InChIKey is LQGLYJKMRAZOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5S/c1-19-12-17-10(15)5-11(18-12)16-9-3-2-8(13)4-7(9)6-14/h2-5H,1H3,(H3,15,16,17,18).
What are the key properties of 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile?
2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile has a molecular weight of 336.22 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 82713041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).