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

C18H16BrN7 — CID 505488

IUPAC4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(Br)cc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H16BrN7/c1-10-7-13(19)8-11(2)15(10)23-18-25-16(21)24-17(26-18)22-14-5-3-12(9-20)4-6-14/h3-8H,1-2H3,(H4,21,22,23,24,25,26)
InChIKeyPJYLYRQZWJVHDX-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.19
Rot. Bonds4

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

4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505488) has the molecular formula C18H16BrN7 and a molecular weight of 410.28 g/mol. Its IUPAC name is 4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505488
Molecular FormulaC18H16BrN7
Molecular Weight410.28 g/mol
Exact Mass409.07
IUPAC Name4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(Br)cc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H16BrN7/c1-10-7-13(19)8-11(2)15(10)23-18-25-16(21)24-17(26-18)22-14-5-3-12(9-20)4-6-14/h3-8H,1-2H3,(H4,21,22,23,24,25,26)
InChIKeyPJYLYRQZWJVHDX-UHFFFAOYSA-N
XLogP4.19
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.19
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-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505488) is 4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(Br)cc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is PJYLYRQZWJVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN7/c1-10-7-13(19)8-11(2)15(10)23-18-25-16(21)24-17(26-18)22-14-5-3-12(9-20)4-6-14/h3-8H,1-2H3,(H4,21,22,23,24,25,26).
What are the key properties of 4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 410.28 g/mol, XLogP of 4.19, 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-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).