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

C17H14BrN7 — CID 86574121

IUPAC4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1ccc(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
InChIInChI=1S/C17H14BrN7/c1-10-2-7-14(13(18)8-10)22-17-24-15(20)23-16(25-17)21-12-5-3-11(9-19)4-6-12/h2-8H,1H3,(H4,20,21,22,23,24,25)
InChIKeyIENBHTAIUILGMW-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.88
Rot. Bonds4

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

4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 86574121) has the molecular formula C17H14BrN7 and a molecular weight of 396.25 g/mol. Its IUPAC name is 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID86574121
Molecular FormulaC17H14BrN7
Molecular Weight396.25 g/mol
Exact Mass395.05
IUPAC Name4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1ccc(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
InChIInChI=1S/C17H14BrN7/c1-10-2-7-14(13(18)8-10)22-17-24-15(20)23-16(25-17)21-12-5-3-11(9-19)4-6-12/h2-8H,1H3,(H4,20,21,22,23,24,25)
InChIKeyIENBHTAIUILGMW-UHFFFAOYSA-N
XLogP3.88
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 86574121) is 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1ccc(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1.
What is the InChIKey of 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is IENBHTAIUILGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN7/c1-10-2-7-14(13(18)8-10)22-17-24-15(20)23-16(25-17)21-12-5-3-11(9-19)4-6-12/h2-8H,1H3,(H4,20,21,22,23,24,25).
What are the key properties of 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 396.25 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(2-bromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86574121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).