4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C22H20N8 — CID 59588212

About 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59588212) has the molecular formula C22H20N8 and a molecular weight of 396.46 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 59588212
• Molecular Formula: C22H20N8
• Molecular Weight: 396.46 g/mol
• Exact Mass: 396.18
• IUPAC Name: 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
• SMILES: Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)ccc4N(C)C)n3)cc2)n1
• InChI: InChI=1S/C22H20N8/c1-15-25-14-30(28-15)18-7-5-17(6-8-18)26-22-24-11-10-20(27-22)19-12-16(13-23)4-9-21(19)29(2)3/h4-12,14H,1-3H3,(H,24,26,27)
• InChIKey: TZILXOYCTZTOLI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 95.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.46
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 59588212) is 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)ccc4N(C)C)n3)cc2)n1.

What is the InChIKey of 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is TZILXOYCTZTOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8/c1-15-25-14-30(28-15)18-7-5-17(6-8-18)26-22-24-11-10-20(27-22)19-12-16(13-23)4-9-21(19)29(2)3/h4-12,14H,1-3H3,(H,24,26,27).

What are the key properties of 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 396.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59588212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).