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

C17H11Br2ClN6 — CID 505476

IUPAC4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(Br)c(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
InChIInChI=1S/C17H11Br2ClN6/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(20)24-16(26-17)22-11-4-2-10(8-21)3-5-11/h2-7H,1H3,(H2,22,23,24,25,26)
InChIKeyOBWBCJJBFYDAHK-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.72
Rot. Bonds4

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

4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505476) has the molecular formula C17H11Br2ClN6 and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505476
Molecular FormulaC17H11Br2ClN6
Molecular Weight494.58 g/mol
Exact Mass491.91
IUPAC Name4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(Br)c(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
InChIInChI=1S/C17H11Br2ClN6/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(20)24-16(26-17)22-11-4-2-10(8-21)3-5-11/h2-7H,1H3,(H2,22,23,24,25,26)
InChIKeyOBWBCJJBFYDAHK-UHFFFAOYSA-N
XLogP5.72
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505476) is 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(Br)c(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1.
What is the InChIKey of 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is OBWBCJJBFYDAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2ClN6/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(20)24-16(26-17)22-11-4-2-10(8-21)3-5-11/h2-7H,1H3,(H2,22,23,24,25,26).
What are the key properties of 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 494.58 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).