3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile

C21H18N8O — CID 135241619

About 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile

3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile (PubChem CID 135241619) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
• PubChem CID: 135241619
• Molecular Formula: C21H18N8O
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.16
• IUPAC Name: 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
• SMILES: COc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C)n3)nn2)nc(N)n1
• InChI: InChI=1S/C21H18N8O/c1-13-5-3-7-15(24-13)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)16-8-4-6-14(10-22)20(16)30-2/h3-9,12H,11H2,1-2H3,(H2,23,25,26)
• InChIKey: GQEJYFFQGVNBEK-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 128.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile?

The IUPAC name of 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile (CID 135241619) is 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile.

What is the SMILES notation for 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile?

The canonical SMILES for 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile is COc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C)n3)nn2)nc(N)n1.

What is the InChIKey of 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile?

The InChIKey is GQEJYFFQGVNBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c1-13-5-3-7-15(24-13)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)16-8-4-6-14(10-22)20(16)30-2/h3-9,12H,11H2,1-2H3,(H2,23,25,26).

What are the key properties of 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile?

3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile has a molecular weight of 398.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 135241619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).