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

C19H17ClN6 — CID 505445

IUPAC4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C19H17ClN6/c1-11-8-12(2)16(13(3)9-11)23-19-25-17(20)24-18(26-19)22-15-6-4-14(10-21)5-7-15/h4-9H,1-3H3,(H2,22,23,24,25,26)
InChIKeyVZSHFSKRWIFQIY-UHFFFAOYSA-N
MW364.84 g/mol
LogP4.81
Rot. Bonds4

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

4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505445) has the molecular formula C19H17ClN6 and a molecular weight of 364.84 g/mol. Its IUPAC name is 4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505445
Molecular FormulaC19H17ClN6
Molecular Weight364.84 g/mol
Exact Mass364.12
IUPAC Name4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C19H17ClN6/c1-11-8-12(2)16(13(3)9-11)23-19-25-17(20)24-18(26-19)22-15-6-4-14(10-21)5-7-15/h4-9H,1-3H3,(H2,22,23,24,25,26)
InChIKeyVZSHFSKRWIFQIY-UHFFFAOYSA-N
XLogP4.81
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505445) is 4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(C)c(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is VZSHFSKRWIFQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6/c1-11-8-12(2)16(13(3)9-11)23-19-25-17(20)24-18(26-19)22-15-6-4-14(10-21)5-7-15/h4-9H,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 364.84 g/mol, XLogP of 4.81, 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-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).