N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide

C22H24N6O2 — CID 53048833

About N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide

N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide (PubChem CID 53048833) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
• PubChem CID: 53048833
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
• SMILES: Cc1nc2nc(N(Cc3ccc(C#N)cc3)C(=O)C3CCCCC3)[nH]n2c(=O)c1C
• InChI: InChI=1S/C22H24N6O2/c1-14-15(2)24-21-25-22(26-28(21)19(14)29)27(20(30)18-6-4-3-5-7-18)13-17-10-8-16(12-23)9-11-17/h8-11,18H,3-7,13H2,1-2H3,(H,24,25,26)
• InChIKey: GMWSDORWLNOXLO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide?

The IUPAC name of N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide (CID 53048833) is N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide.

What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide?

The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide is Cc1nc2nc(N(Cc3ccc(C#N)cc3)C(=O)C3CCCCC3)[nH]n2c(=O)c1C.

What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide?

The InChIKey is GMWSDORWLNOXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-15(2)24-21-25-22(26-28(21)19(14)29)27(20(30)18-6-4-3-5-7-18)13-17-10-8-16(12-23)9-11-17/h8-11,18H,3-7,13H2,1-2H3,(H,24,25,26).

What are the key properties of N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide?

N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 53048833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).