[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H20N6O3 — CID 7862875

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7862875) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 7862875
• Molecular Formula: C17H20N6O3
• Molecular Weight: 356.39 g/mol
• Exact Mass: 356.16
• IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: Cc1cc(C)n2nc(C(=O)OCC(=O)NC3(C#N)CCCCC3)nc2n1
• InChI: InChI=1S/C17H20N6O3/c1-11-8-12(2)23-16(19-11)20-14(22-23)15(25)26-9-13(24)21-17(10-18)6-4-3-5-7-17/h8H,3-7,9H2,1-2H3,(H,21,24)
• InChIKey: VUZIAKXOETXKKO-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 122.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.39
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7862875) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)NC3(C#N)CCCCC3)nc2n1.

What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is VUZIAKXOETXKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-11-8-12(2)23-16(19-11)20-14(22-23)15(25)26-9-13(24)21-17(10-18)6-4-3-5-7-17/h8H,3-7,9H2,1-2H3,(H,21,24).

What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7862875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).