5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile

C12H10BrClN6 — CID 82703983

IUPAC5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCN(C)c1nc(Cl)nc(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C12H10BrClN6/c1-20(2)12-18-10(14)17-11(19-12)16-9-4-3-8(13)5-7(9)6-15/h3-5H,1-2H3,(H,16,17,18,19)
InChIKeyILQWDEHYOAFVIH-UHFFFAOYSA-N
MW353.61 g/mol
LogP2.97
Rot. Bonds3

About 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile

5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 82703983) has the molecular formula C12H10BrClN6 and a molecular weight of 353.61 g/mol. Its IUPAC name is 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID82703983
Molecular FormulaC12H10BrClN6
Molecular Weight353.61 g/mol
Exact Mass351.98
IUPAC Name5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCN(C)c1nc(Cl)nc(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C12H10BrClN6/c1-20(2)12-18-10(14)17-11(19-12)16-9-4-3-8(13)5-7(9)6-15/h3-5H,1-2H3,(H,16,17,18,19)
InChIKeyILQWDEHYOAFVIH-UHFFFAOYSA-N
XLogP2.97
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(4-bromo-2-fluorophenyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62869327
5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile
CID 82703911
4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile
CID 107792353
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-bromobenzonitrile
CID 107801715
6-chloro-2-N,2-N-dimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4-diamine
CID 63549392
6-chloro-4-N-(2,5-dichlorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 55124757
4-N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 102854503
2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile
CID 82713039
5-bromo-2-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 102759368
4-N-(3-bromo-5-methylphenyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 107576918
4-N-(4-bromo-2-fluorophenyl)-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 63548192
5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
CID 114890796

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 82703983) is 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile is CN(C)c1nc(Cl)nc(Nc2ccc(Br)cc2C#N)n1.
What is the InChIKey of 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is ILQWDEHYOAFVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN6/c1-20(2)12-18-10(14)17-11(19-12)16-9-4-3-8(13)5-7(9)6-15/h3-5H,1-2H3,(H,16,17,18,19).
What are the key properties of 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 353.61 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 82703983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).