methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate

C31H26N8O2 — CID 68752866

About methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate

methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate (PubChem CID 68752866) has the molecular formula C31H26N8O2 and a molecular weight of 542.60 g/mol. Its IUPAC name is methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate
• PubChem CID: 68752866
• Molecular Formula: C31H26N8O2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.22
• IUPAC Name: methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate
• SMILES: COC(=O)c1cn2cc(-c3ccccc3)c(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)nc2n1
• InChI: InChI=1S/C31H26N8O2/c1-41-30(40)26-19-39-18-24(21-7-3-2-4-8-21)27(34-31(39)33-26)22-12-10-20(11-13-22)15-38-16-23(17-38)28-35-29(37-36-28)25-9-5-6-14-32-25/h2-14,18-19,23H,15-17H2,1H3,(H,35,36,37)
• InChIKey: GCFYFGLETUUVLJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate?

The IUPAC name of methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate (CID 68752866) is methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate.

What is the SMILES notation for methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate?

The canonical SMILES for methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1cn2cc(-c3ccccc3)c(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)nc2n1.

What is the InChIKey of methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate?

The InChIKey is GCFYFGLETUUVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O2/c1-41-30(40)26-19-39-18-24(21-7-3-2-4-8-21)27(34-31(39)33-26)22-12-10-20(11-13-22)15-38-16-23(17-38)28-35-29(37-36-28)25-9-5-6-14-32-25/h2-14,18-19,23H,15-17H2,1H3,(H,35,36,37).

What are the key properties of methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate?

methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 68752866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).