5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

C22H20N8 — CID 135272702

About 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile (PubChem CID 135272702) has the molecular formula C22H20N8 and a molecular weight of 396.46 g/mol. Its IUPAC name is 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
• PubChem CID: 135272702
• Molecular Formula: C22H20N8
• Molecular Weight: 396.46 g/mol
• Exact Mass: 396.18
• IUPAC Name: 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
• SMILES: CCc1cccc(Cn2cc(-c3cc(-c4ccc(C)c(C#N)c4)nc(N)n3)nn2)n1
• InChI: InChI=1S/C22H20N8/c1-3-17-5-4-6-18(25-17)12-30-13-21(28-29-30)20-10-19(26-22(24)27-20)15-8-7-14(2)16(9-15)11-23/h4-10,13H,3,12H2,1-2H3,(H2,24,26,27)
• InChIKey: DCEGIZVNWPEHQD-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 119.19 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	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?

The IUPAC name of 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile (CID 135272702) is 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile.

What is the SMILES notation for 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?

The canonical SMILES for 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile is CCc1cccc(Cn2cc(-c3cc(-c4ccc(C)c(C#N)c4)nc(N)n3)nn2)n1.

What is the InChIKey of 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?

The InChIKey is DCEGIZVNWPEHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8/c1-3-17-5-4-6-18(25-17)12-30-13-21(28-29-30)20-10-19(26-22(24)27-20)15-8-7-14(2)16(9-15)11-23/h4-10,13H,3,12H2,1-2H3,(H2,24,26,27).

What are the key properties of 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?

5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile has a molecular weight of 396.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 135272702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).