4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile

C13H10Cl2N4 — CID 80935656

IUPAC4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile
SMILESCCc1nc(Cl)cc(Nc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C13H10Cl2N4/c1-2-12-18-11(15)6-13(19-12)17-10-5-9(14)4-3-8(10)7-16/h3-6H,2H2,1H3,(H,17,18,19)
InChIKeyMLGQPIOZOYUBMR-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.96
Rot. Bonds3

About 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile

4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80935656) has the molecular formula C13H10Cl2N4 and a molecular weight of 293.16 g/mol. Its IUPAC name is 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80935656
Molecular FormulaC13H10Cl2N4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Name4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile
SMILESCCc1nc(Cl)cc(Nc2cc(Cl)ccc2C#N)n1
InChIInChI=1S/C13H10Cl2N4/c1-2-12-18-11(15)6-13(19-12)17-10-5-9(14)4-3-8(10)7-16/h3-6H,2H2,1H3,(H,17,18,19)
InChIKeyMLGQPIOZOYUBMR-UHFFFAOYSA-N
XLogP3.96
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80937547
6-chloro-N-(4-chloro-2-methylphenyl)-2-ethylpyrimidin-4-amine
CID 114256298
N-(5-bromo-2-fluorophenyl)-6-chloro-2-ethylpyrimidin-4-amine
CID 80936781
5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-methylpyrazole-4-carbonitrile
CID 108775345
4-chloro-2-[(6-chloropyridazin-3-yl)amino]benzonitrile
CID 64918738
4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 80840258
4-N-(5-chloro-2-fluorophenyl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80933034
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
4-N-(5-chloro-2-fluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934267
4-N-(2,5-dichlorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80933323
4-N-(5-chloro-2-fluorophenyl)-2-ethylpyrimidine-4,6-diamine
CID 80934192
6-chloro-2-ethyl-N-(4-fluoro-3-methylphenyl)pyrimidin-4-amine
CID 80936099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile (CID 80935656) is 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile is CCc1nc(Cl)cc(Nc2cc(Cl)ccc2C#N)n1.
What is the InChIKey of 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is MLGQPIOZOYUBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4/c1-2-12-18-11(15)6-13(19-12)17-10-5-9(14)4-3-8(10)7-16/h3-6H,2H2,1H3,(H,17,18,19).
What are the key properties of 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile?
4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 293.16 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80935656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).