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

C20H20BrN7 — CID 505520

IUPAC4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCCc1cc(Br)cc(CC)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H20BrN7/c1-3-13-9-15(21)10-14(4-2)17(13)25-20-27-18(23)26-19(28-20)24-16-7-5-12(11-22)6-8-16/h5-10H,3-4H2,1-2H3,(H4,23,24,25,26,27,28)
InChIKeyMCSDOARBJDIBNA-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.70
Rot. Bonds6

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

4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505520) has the molecular formula C20H20BrN7 and a molecular weight of 438.33 g/mol. Its IUPAC name is 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505520
Molecular FormulaC20H20BrN7
Molecular Weight438.33 g/mol
Exact Mass437.10
IUPAC Name4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCCc1cc(Br)cc(CC)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H20BrN7/c1-3-13-9-15(21)10-14(4-2)17(13)25-20-27-18(23)26-19(28-20)24-16-7-5-12(11-22)6-8-16/h5-10H,3-4H2,1-2H3,(H4,23,24,25,26,27,28)
InChIKeyMCSDOARBJDIBNA-UHFFFAOYSA-N
XLogP4.70
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505532
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 67107712
4-[(4-ethyl-6-hydrazinylpyrimidin-2-yl)amino]benzonitrile
CID 94672705
4-[[4-amino-6-[(2,4,6-trimethylphenyl)diazenyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505525
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71454313
4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile
CID 505506
4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80928587
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505520) is 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is CCc1cc(Br)cc(CC)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is MCSDOARBJDIBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN7/c1-3-13-9-15(21)10-14(4-2)17(13)25-20-27-18(23)26-19(28-20)24-16-7-5-12(11-22)6-8-16/h5-10H,3-4H2,1-2H3,(H4,23,24,25,26,27,28).
What are the key properties of 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 438.33 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).