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

C14H14BrN5 — CID 107801773

IUPAC4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1cc(Nc2cc(Br)ccc2C#N)nc(C)n1
InChIInChI=1S/C14H14BrN5/c1-3-17-13-7-14(19-9(2)18-13)20-12-6-11(15)5-4-10(12)8-16/h4-7H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyMCGRYZSHBOJIFM-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.59
Rot. Bonds4

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

4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 107801773) has the molecular formula C14H14BrN5 and a molecular weight of 332.21 g/mol. Its IUPAC name is 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID107801773
Molecular FormulaC14H14BrN5
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC Name4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1cc(Nc2cc(Br)ccc2C#N)nc(C)n1
InChIInChI=1S/C14H14BrN5/c1-3-17-13-7-14(19-9(2)18-13)20-12-6-11(15)5-4-10(12)8-16/h4-7H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyMCGRYZSHBOJIFM-UHFFFAOYSA-N
XLogP3.59
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 107801776
4-bromo-2-[[6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107801742
4-bromo-2-[[6-(methylamino)-2-propylpyrimidin-4-yl]amino]benzonitrile
CID 107801750
4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
CID 107794960
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
4-bromo-2-[(5-bromo-6-methyl-2-pyridinyl)amino]benzonitrile
CID 114047759
5-bromo-2-[[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]amino]benzonitrile
CID 82697948
4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107801716
4-N-(3-bromo-2-methylphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 107638807
[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide
CID 115266622
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
CID 107801777

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 107801773) is 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile is CCNc1cc(Nc2cc(Br)ccc2C#N)nc(C)n1.
What is the InChIKey of 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is MCGRYZSHBOJIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5/c1-3-17-13-7-14(19-9(2)18-13)20-12-6-11(15)5-4-10(12)8-16/h4-7H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 332.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107801773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).