4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile

C14H14BrN5S — CID 107801776

IUPAC4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1cc(Nc2cc(Br)ccc2C#N)nc(SC)n1
InChIInChI=1S/C14H14BrN5S/c1-3-17-12-7-13(20-14(19-12)21-2)18-11-6-10(15)5-4-9(11)8-16/h4-7H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyQCLXAYCZIPKGGC-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.01
Rot. Bonds5

About 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile

4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 107801776) has the molecular formula C14H14BrN5S and a molecular weight of 364.27 g/mol. Its IUPAC name is 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
PubChem CID107801776
Molecular FormulaC14H14BrN5S
Molecular Weight364.27 g/mol
Exact Mass363.02
IUPAC Name4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1cc(Nc2cc(Br)ccc2C#N)nc(SC)n1
InChIInChI=1S/C14H14BrN5S/c1-3-17-12-7-13(20-14(19-12)21-2)18-11-6-10(15)5-4-9(11)8-16/h4-7H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyQCLXAYCZIPKGGC-UHFFFAOYSA-N
XLogP4.01
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 107801773
4-bromo-2-[[6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107801742
2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713041
4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile
CID 107801750
4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 80760803
4-N-(5-bromo-2-fluorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80776553
4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 80840258
4-bromo-2-[(5-bromo-6-methyl-2-pyridinyl)amino]benzonitrile
CID 114047759
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
CID 107801777
4-N-(4-bromo-2-chlorophenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80773687
4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107800105
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile (CID 107801776) is 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile is CCNc1cc(Nc2cc(Br)ccc2C#N)nc(SC)n1.
What is the InChIKey of 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QCLXAYCZIPKGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5S/c1-3-17-12-7-13(20-14(19-12)21-2)18-11-6-10(15)5-4-9(11)8-16/h4-7H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 364.27 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107801776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).