7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C16H18BrN7 — CID 118471112

About 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118471112) has the molecular formula C16H18BrN7 and a molecular weight of 388.27 g/mol. Its IUPAC name is 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 118471112
• Molecular Formula: C16H18BrN7
• Molecular Weight: 388.27 g/mol
• Exact Mass: 387.08
• IUPAC Name: 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1cc(C2CCCN(Cc3ncc(Br)cn3)C2)n2ncnc2n1
• InChI: InChI=1S/C16H18BrN7/c1-11-5-14(24-16(22-11)20-10-21-24)12-3-2-4-23(8-12)9-15-18-6-13(17)7-19-15/h5-7,10,12H,2-4,8-9H2,1H3
• InChIKey: RBXPNHHALAJNTK-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 72.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.27
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 118471112) is 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C2CCCN(Cc3ncc(Br)cn3)C2)n2ncnc2n1.

What is the InChIKey of 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is RBXPNHHALAJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN7/c1-11-5-14(24-16(22-11)20-10-21-24)12-3-2-4-23(8-12)9-15-18-6-13(17)7-19-15/h5-7,10,12H,2-4,8-9H2,1H3.

What are the key properties of 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 388.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(5-bromopyrimidin-2-yl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118471112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).