3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile

C14H11BrCl2N4 — CID 107795168

IUPAC3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
SMILESCCNc1nc(Nc2ccc(C#N)cc2Br)c(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2N4/c1-2-19-13-10(16)6-11(17)14(21-13)20-12-4-3-8(7-18)5-9(12)15/h3-6H,2H2,1H3,(H2,19,20,21)
InChIKeyJRQLKTPIPDEYTJ-UHFFFAOYSA-N
MW386.08 g/mol
LogP5.20
Rot. Bonds4

About 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile

3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile (PubChem CID 107795168) has the molecular formula C14H11BrCl2N4 and a molecular weight of 386.08 g/mol. Its IUPAC name is 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
PubChem CID107795168
Molecular FormulaC14H11BrCl2N4
Molecular Weight386.08 g/mol
Exact Mass383.95
IUPAC Name3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
SMILESCCNc1nc(Nc2ccc(C#N)cc2Br)c(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2N4/c1-2-19-13-10(16)6-11(17)14(21-13)20-12-4-3-8(7-18)5-9(12)15/h3-6H,2H2,1H3,(H2,19,20,21)
InChIKeyJRQLKTPIPDEYTJ-UHFFFAOYSA-N
XLogP5.20
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.08
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]benzonitrile
CID 107795514
6-N-(2-bromo-4-chlorophenyl)-3,5-dichloro-2-N-ethylpyridine-2,6-diamine
CID 102759236
5-bromo-2-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 102759368
3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 107795355
3,5-dichloro-6-N-(2,5-dibromophenyl)-2-N-ethylpyridine-2,6-diamine
CID 102756861
3,5-dichloro-6-N-(2-chloro-4-iodophenyl)-2-N-ethylpyridine-2,6-diamine
CID 107604767
3,5-dichloro-6-N-(2,3-dichlorophenyl)-2-N-ethylpyridine-2,6-diamine
CID 102754524
6-N-(2-bromophenyl)-3,5-dichloro-2-N-propylpyridine-2,6-diamine
CID 102755127
3-bromo-4-(propylamino)benzonitrile
CID 43722910
6-N-(3-bromo-4-fluorophenyl)-3,5-dichloro-2-N-ethylpyridine-2,6-diamine
CID 102759804
4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile
CID 102750947
3,5-dichloro-2-N-ethyl-6-N-(2-methylsulfanylphenyl)pyridine-2,6-diamine
CID 107647228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile (CID 107795168) is 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile is CCNc1nc(Nc2ccc(C#N)cc2Br)c(Cl)cc1Cl.
What is the InChIKey of 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile?
The InChIKey is JRQLKTPIPDEYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N4/c1-2-19-13-10(16)6-11(17)14(21-13)20-12-4-3-8(7-18)5-9(12)15/h3-6H,2H2,1H3,(H2,19,20,21).
What are the key properties of 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile?
3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile has a molecular weight of 386.08 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 107795168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).