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

C18H17N7 — CID 505481

IUPAC4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cccc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H17N7/c1-11-4-3-5-12(2)15(11)22-18-24-16(20)23-17(25-18)21-14-8-6-13(10-19)7-9-14/h3-9H,1-2H3,(H4,20,21,22,23,24,25)
InChIKeyGUVPBHDDZCZTQO-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.43
Rot. Bonds4

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

4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505481) has the molecular formula C18H17N7 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505481
Molecular FormulaC18H17N7
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cccc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H17N7/c1-11-4-3-5-12(2)15(11)22-18-24-16(20)23-17(25-18)21-14-8-6-13(10-19)7-9-14/h3-9H,1-2H3,(H4,20,21,22,23,24,25)
InChIKeyGUVPBHDDZCZTQO-UHFFFAOYSA-N
XLogP3.43
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.43
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-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505481) is 4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cccc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is GUVPBHDDZCZTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7/c1-11-4-3-5-12(2)15(11)22-18-24-16(20)23-17(25-18)21-14-8-6-13(10-19)7-9-14/h3-9H,1-2H3,(H4,20,21,22,23,24,25).
What are the key properties of 4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.43, 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-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).