[2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate

C34H33N5O4 — CID 67009234

About [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate

[2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate (PubChem CID 67009234) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate
• PubChem CID: 67009234
• Molecular Formula: C34H33N5O4
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.25
• IUPAC Name: [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(-c2ccc(OC(C)(C)COC(C)=O)cc2)c2ncnn12
• InChI: InChI=1S/C34H33N5O4/c1-5-8-31-30(19-24-11-13-25(14-12-24)29-10-7-6-9-26(29)20-35)32(41)38(33-36-22-37-39(31)33)27-15-17-28(18-16-27)43-34(3,4)21-42-23(2)40/h6-7,9-18,22H,5,8,19,21H2,1-4H3
• InChIKey: BNBBVFSWEFHBHS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 111.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate?

The IUPAC name of [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate (CID 67009234) is [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate.

What is the SMILES notation for [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate?

The canonical SMILES for [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(-c2ccc(OC(C)(C)COC(C)=O)cc2)c2ncnn12.

What is the InChIKey of [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate?

The InChIKey is BNBBVFSWEFHBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O4/c1-5-8-31-30(19-24-11-13-25(14-12-24)29-10-7-6-9-26(29)20-35)32(41)38(33-36-22-37-39(31)33)27-15-17-28(18-16-27)43-34(3,4)21-42-23(2)40/h6-7,9-18,22H,5,8,19,21H2,1-4H3.

What are the key properties of [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate?

[2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate has a molecular weight of 575.67 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]phenoxy]-2-methylpropyl] acetate is sourced from PubChem (CID 67009234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).